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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:24:45 UTC

Update Date

2021-09-26 23:09:22 UTC

HMDB ID

HMDB0254929

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate

Description

[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate belongs to the class of organic compounds known as 6-alkylaminopurines. 6-alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on [(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(1r,2s,4s,5s)-4-[2-iodo-6-(methylamino)-9h-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112116252D          

 29 32  0  0  0  0            999 V2000
    6.9826    6.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    6.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    5.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    5.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    3.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536    5.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    5.3189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    4.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    3.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    0.5259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -0.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    0.9084    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475    1.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    0.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970    3.8265    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  5 29  1  0  0  0  0
M  END

HMDB0254929
     RDKit          3D
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyc...
 47 50  0  0  0  0  0  0  0  0999 V2000
    7.3507   -1.1943    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.4087    0.6706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -0.5494    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    0.4838   -0.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    1.2988   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    2.8705   -2.4424 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    1.0885   -0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    0.0722   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -0.7717    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -1.6782    1.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -1.3889    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -0.3229    0.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    0.3126   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    1.0164    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    1.4162    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    1.9430    1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003    3.5321    0.7033 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0149    3.9683   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    3.5939    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870    4.6283    1.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.1367   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -0.6144    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704   -1.7893   -0.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8928   -2.6102    0.2094 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0200   -1.6840    0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664   -3.4896    1.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265   -3.7592   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.2046   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.6456   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828   -2.1432   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -0.3520   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864   -0.9934    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -2.1983    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -1.9634    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    1.0793   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    0.2528    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304    1.8790    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    2.1292   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    3.3156   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    5.5336    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -0.8157    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098    0.0264    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -3.9761    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -4.0548   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.6371   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -0.9365   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -1.6697   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 21 28  1  0
 28 29  1  0
  9  3  1  0
 29 13  1  0
 12  8  1  0
 29 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
M  END


  Mrv1652309112116252D          

 29 32  0  0  0  0            999 V2000
    6.9826    6.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    6.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    5.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    5.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    3.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536    5.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    5.3189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    4.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    3.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    0.5259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -0.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    0.9084    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475    1.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    0.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970    3.8265    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  5 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254929

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(O)(O)=O)C2(COP(O)(O)=O)CC12

> <INCHI_IDENTIFIER>
InChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)

> <INCHI_KEY>
NMVWLEUONAKGCD-UHFFFAOYSA-N

> <FORMULA>
C13H18IN5O8P2

> <MOLECULAR_WEIGHT>
561.166

> <EXACT_MASS>
560.96753

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
43.92423829155534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hexan-1-yl}methoxy)phosphonic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-1.0529453130267985

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.1407512743874584

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.637959907477013

> <JCHEM_PKA_STRONGEST_BASIC>
1.1226809548267205

> <JCHEM_POLAR_SURFACE_AREA>
189.14999999999998

> <JCHEM_REFRACTIVITY>
108.19019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[2-iodo-6-(methylamino)purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hexan-1-yl}methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254929
     RDKit          3D
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyc...
 47 50  0  0  0  0  0  0  0  0999 V2000
    7.3507   -1.1943    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.4087    0.6706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -0.5494    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    0.4838   -0.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    1.2988   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    2.8705   -2.4424 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    1.0885   -0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    0.0722   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -0.7717    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -1.6782    1.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -1.3889    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -0.3229    0.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    0.3126   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    1.0164    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    1.4162    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    1.9430    1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003    3.5321    0.7033 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0149    3.9683   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    3.5939    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870    4.6283    1.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.1367   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -0.6144    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704   -1.7893   -0.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8928   -2.6102    0.2094 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0200   -1.6840    0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664   -3.4896    1.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265   -3.7592   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.2046   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.6456   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828   -2.1432   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -0.3520   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864   -0.9934    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -2.1983    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -1.9634    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    1.0793   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    0.2528    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304    1.8790    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    2.1292   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    3.3156   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    5.5336    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -0.8157    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098    0.0264    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -3.9761    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -4.0548   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.6371   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -0.9365   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -1.6697   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 21 28  1  0
 28 29  1  0
  9  3  1  0
 29 13  1  0
 12  8  1  0
 29 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      13.034  12.533   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      11.700  11.763   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      11.700  10.223   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      13.034   9.453   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      13.034   7.913   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.700   7.143   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.367   7.913   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.367   9.453   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.902   9.929   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.997   8.683   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.902   7.437   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       8.426   5.972   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.331   4.726   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.426   3.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.962   3.956   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.962   5.496   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.628   4.726   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.335   2.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.804   2.389   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0       4.177   0.982   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0       3.551  -0.425   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.770   1.608   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.584   0.355   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.902   2.016   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      10.408   1.696   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      10.729   3.202   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.915   1.376   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.088   0.189   0.000  0.00  0.00           O+0
HETATM   29  I   UNK     0      14.368   7.143   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15   12   17                                                  
CONECT   17   16   15                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   14   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    5                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0254929
HETATM    1  C1  UNL     1       7.351  -1.194   0.390  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.952  -1.409   0.671  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.976  -0.549   0.114  1.00  0.00           C  
HETATM    4  N2  UNL     1       5.336   0.484  -0.687  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.406   1.299  -1.214  1.00  0.00           C  
HETATM    6  I1  UNL     1       5.059   2.870  -2.442  1.00  0.00           I  
HETATM    7  N3  UNL     1       3.103   1.089  -0.945  1.00  0.00           N  
HETATM    8  C4  UNL     1       2.691   0.072  -0.151  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.653  -0.772   0.395  1.00  0.00           C  
HETATM   10  N4  UNL     1       2.955  -1.678   1.131  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.635  -1.389   1.029  1.00  0.00           C  
HETATM   12  N5  UNL     1       1.468  -0.323   0.249  1.00  0.00           N  
HETATM   13  C7  UNL     1       0.250   0.313  -0.119  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.432   1.016   1.056  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.740   1.416   0.362  1.00  0.00           C  
HETATM   16  O1  UNL     1      -2.656   1.943   1.232  1.00  0.00           O  
HETATM   17  P1  UNL     1      -3.000   3.532   0.703  1.00  0.00           P  
HETATM   18  O2  UNL     1      -2.015   3.968  -0.358  1.00  0.00           O  
HETATM   19  O3  UNL     1      -4.560   3.594   0.058  1.00  0.00           O  
HETATM   20  O4  UNL     1      -2.887   4.628   1.979  1.00  0.00           O  
HETATM   21  C10 UNL     1      -2.143   0.137  -0.288  1.00  0.00           C  
HETATM   22  C11 UNL     1      -3.310  -0.614   0.265  1.00  0.00           C  
HETATM   23  O5  UNL     1      -3.570  -1.789  -0.442  1.00  0.00           O  
HETATM   24  P2  UNL     1      -4.893  -2.610   0.209  1.00  0.00           P  
HETATM   25  O6  UNL     1      -6.020  -1.684   0.550  1.00  0.00           O  
HETATM   26  O7  UNL     1      -4.366  -3.490   1.565  1.00  0.00           O  
HETATM   27  O8  UNL     1      -5.427  -3.759  -0.931  1.00  0.00           O  
HETATM   28  C12 UNL     1      -1.705  -0.205  -1.666  1.00  0.00           C  
HETATM   29  C13 UNL     1      -0.839  -0.646  -0.539  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.783  -2.143  -0.013  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.490  -0.352  -0.330  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.886  -0.993   1.335  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.679  -2.198   1.283  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.874  -1.963   1.524  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.384   1.079  -0.904  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.663   0.253   1.804  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.130   1.879   1.410  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.447   2.129  -0.457  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.584   3.316  -0.879  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.859   5.534   1.576  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.147  -0.816   1.339  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.210   0.026   0.163  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.536  -3.976   1.267  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.617  -4.055  -1.438  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.301   0.637  -2.295  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.274  -0.937  -2.238  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.862  -1.670  -0.153  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33
CONECT    3    4    4    9
CONECT    4    5
CONECT    5    6    7    7
CONECT    7    8
CONECT    8    9    9   12
CONECT    9   10
CONECT   10   11   11
CONECT   11   12   34
CONECT   12   13
CONECT   13   14   29   35
CONECT   14   15   36   37
CONECT   15   16   21   38
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   39
CONECT   20   40
CONECT   21   22   28   29
CONECT   22   23   41   42
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   43
CONECT   27   44
CONECT   28   29   45   46
CONECT   29   47
END

HMDB0254929
     RDKit          3D
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyc...
 47 50  0  0  0  0  0  0  0  0999 V2000
    7.3507   -1.1943    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.4087    0.6706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -0.5494    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    0.4838   -0.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    1.2988   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    2.8705   -2.4424 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    1.0885   -0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    0.0722   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -0.7717    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -1.6782    1.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -1.3889    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -0.3229    0.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    0.3126   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    1.0164    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    1.4162    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    1.9430    1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003    3.5321    0.7033 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0149    3.9683   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    3.5939    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870    4.6283    1.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.1367   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -0.6144    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704   -1.7893   -0.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8928   -2.6102    0.2094 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0200   -1.6840    0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664   -3.4896    1.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265   -3.7592   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.2046   -1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.6456   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828   -2.1432   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -0.3520   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864   -0.9934    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -2.1983    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -1.9634    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    1.0793   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    0.2528    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304    1.8790    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    2.1292   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    3.3156   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    5.5336    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -0.8157    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098    0.0264    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -3.9761    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -4.0548   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.6371   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -0.9365   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -1.6697   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 21 28  1  0
 28 29  1  0
  9  3  1  0
 29 13  1  0
 12  8  1  0
 29 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[(1R,2S,4S,5S)-4-[2-Iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphoric acid	Generator

Chemical Formula

C₁₃H₁₈IN₅O₈P₂

Average Molecular Weight

561.166

Monoisotopic Molecular Weight

560.96753

IUPAC Name

({4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hexan-1-yl}methoxy)phosphonic acid

Traditional Name

{4-[2-iodo-6-(methylamino)purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hexan-1-yl}methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(O)(O)=O)C2(COP(O)(O)=O)CC12

InChI Identifier

InChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)

InChI Key

NMVWLEUONAKGCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-alkylaminopurines

Alternative Parents

Substituents

6-alkylaminopurine
2-halopyrimidine
Monoalkyl phosphate
Secondary aliphatic/aromatic amine
Halopyrimidine
Aminopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Aryl iodide
Aryl halide
Heteroaromatic compound
Imidazole
Azole
Azacycle
Secondary amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.46	ALOGPS
logP	-1.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	1.64	ChemAxon
pKa (Strongest Basic)	1.12	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.19 m³·mol⁻¹	ChemAxon
Polarizability	43.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	226.626	30932474
DeepCCS	[M+Na]+	202.133	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(O)(O)=O)C2(COP(O)(O)=O)CC12	4386.4	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(O)(O)=O)C2(COP(O)(O)=O)CC12	2924.8	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(O)(O)=O)C2(COP(O)(O)=O)CC12	4170.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O)O)CC12	4023.5	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O)O)CC12	3549.3	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O)O)CC12	5708.7	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TMS,isomer #2	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O[Si](C)(C)C)CC12	4046.8	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TMS,isomer #2	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O[Si](C)(C)C)CC12	3543.8	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TMS,isomer #2	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O[Si](C)(C)C)CC12	5685.7	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O)CC12)[Si](C)(C)C	3924.8	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O)CC12)[Si](C)(C)C	3623.8	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O)CC12)[Si](C)(C)C	5815.2	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O)O)CC12	3940.9	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O)O)CC12	3568.1	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O)O)CC12	5167.4	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #2	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C)CC12	3977.0	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #2	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C)CC12	3561.8	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #2	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C)CC12	5138.4	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O)O)CC12)[Si](C)(C)C	3882.0	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O)O)CC12)[Si](C)(C)C	3647.0	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O)O)CC12)[Si](C)(C)C	5201.1	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #4	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12	3967.0	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #4	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12	3553.2	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #4	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12	5103.5	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #5	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O[Si](C)(C)C)CC12)[Si](C)(C)C	3902.1	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #5	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O[Si](C)(C)C)CC12)[Si](C)(C)C	3638.8	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TMS,isomer #5	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O[Si](C)(C)C)CC12)[Si](C)(C)C	5159.5	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C)CC12	3883.7	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C)CC12	3564.6	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C)CC12	4757.3	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #2	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O)O)CC12)[Si](C)(C)C	3841.0	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #2	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O)O)CC12)[Si](C)(C)C	3643.6	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #2	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O)O)CC12)[Si](C)(C)C	4760.0	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #3	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12	3885.0	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #3	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12	3558.2	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #3	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12	4734.6	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #4	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C)CC12)[Si](C)(C)C	3861.3	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #4	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C)CC12)[Si](C)(C)C	3631.3	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #4	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C)CC12)[Si](C)(C)C	4747.1	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #5	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12)[Si](C)(C)C	3853.0	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #5	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12)[Si](C)(C)C	3632.1	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,3TMS,isomer #5	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12)[Si](C)(C)C	4682.1	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,4TMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12	3833.2	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,4TMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12	3548.5	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,4TMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12	4417.1	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,4TMS,isomer #2	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C)CC12)[Si](C)(C)C	3813.0	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,4TMS,isomer #2	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C)CC12)[Si](C)(C)C	3607.5	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,4TMS,isomer #2	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C)CC12)[Si](C)(C)C	4394.6	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,4TMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12)[Si](C)(C)C	3817.0	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,4TMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12)[Si](C)(C)C	3603.6	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,4TMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C)C2(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CC12)[Si](C)(C)C	4369.8	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TBDMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2(COP(=O)(O)O)CC12	4248.0	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TBDMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2(COP(=O)(O)O)CC12	3773.3	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TBDMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2(COP(=O)(O)O)CC12	5802.9	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TBDMS,isomer #2	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC12	4256.3	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TBDMS,isomer #2	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC12	3773.2	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TBDMS,isomer #2	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC12	5760.2	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TBDMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O)CC12)[Si](C)(C)C(C)(C)C	4153.5	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TBDMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O)CC12)[Si](C)(C)C(C)(C)C	3849.8	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,1TBDMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O)CC12)[Si](C)(C)C(C)(C)C	5773.0	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(COP(=O)(O)O)CC12	4359.5	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(COP(=O)(O)O)CC12	3997.4	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #1	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(COP(=O)(O)O)CC12	5323.4	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #2	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC12	4370.2	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #2	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC12	3981.6	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #2	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2(COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC12	5278.8	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2(COP(=O)(O)O)CC12)[Si](C)(C)C(C)(C)C	4312.0	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2(COP(=O)(O)O)CC12)[Si](C)(C)C(C)(C)C	4077.0	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #3	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C2(COP(=O)(O)O)CC12)[Si](C)(C)C(C)(C)C	5272.4	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #4	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC12	4373.0	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #4	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC12	3990.3	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #4	CNC1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC12	5246.3	Standard polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #5	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC12)[Si](C)(C)C(C)(C)C	4320.1	Semi standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #5	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC12)[Si](C)(C)C(C)(C)C	4075.4	Standard non polar	33892256
[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate,2TBDMS,isomer #5	CN(C1=NC(I)=NC2=C1N=CN2C1CC(OP(=O)(O)O)C2(COP(=O)(O)O[Si](C)(C)C(C)(C)C)CC12)[Si](C)(C)C(C)(C)C	5221.6	Standard polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72788626

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for [(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate (HMDB0254929)

MOL for HMDB0254929 ([(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate)

3D MOL for HMDB0254929 ([(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate)

3D SDF for HMDB0254929 ([(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate)

3D-SDF for HMDB0254929 ([(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate)

PDB for HMDB0254929 ([(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate)

3D PDB for HMDB0254929 ([(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate)

SMILES for HMDB0254929 ([(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate)

INCHI for HMDB0254929 ([(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate)

Structure for HMDB0254929 ([(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate)

3D Structure for HMDB0254929 ([(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra