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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:57:13 UTC

Update Date

2022-09-22 17:45:00 UTC

HMDB ID

HMDB0244822

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol

Description

2-{[6-(benzylamino)-9-(propan-2-yl)-2,9-dihydro-1H-purin-2-ylidene]amino}butan-1-ol 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 2-{[6-(benzylamino)-9-(propan-2-yl)-2,9-dihydro-1H-purin-2-ylidene]amino}butan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9h-purin-2-yl]amino]-1-butanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol 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

  Mrv1533004241519522D          

 26 28  0  0  0  0            999 V2000
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0257309
     RDKit          3D
roscovitine
 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.2698   -3.5307   -2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406   -3.2526   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -1.8693   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -1.7668    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -0.6275    1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -1.8640   -0.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -0.7260   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -0.8304   -0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.1887    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.0247    0.1407 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -1.2308   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.2126   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120   -2.3628    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   -2.3923    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185   -1.2455    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -0.0890   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.0751   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    1.4170    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    2.6337    0.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    3.5046    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.8702    0.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    3.3996    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    4.0872    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    4.4726   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    1.5733    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.4882    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -3.3510   -3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -4.5786   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -2.9023   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -3.2341   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -4.0234   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -1.1029   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -1.9163    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -2.6360    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -0.3337    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.7765   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    0.8539    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -2.0607    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.4974   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -3.2376    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1882   -3.3321    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957   -1.3008    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881    0.8211   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    0.8498   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    4.5628    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    2.6107    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    3.3545    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    4.6360    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    4.8261    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    5.3883   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132    4.0995   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    4.6966   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 26  7  1  0
 17 12  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  END

  Mrv1533004241519522D          

 26 28  0  0  0  0            999 V2000
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244822

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)

> <INCHI_KEY>
BTIHMVBBUGXLCJ-UHFFFAOYSA-N

> <FORMULA>
C19H26N6O

> <MOLECULAR_WEIGHT>
354.458

> <EXACT_MASS>
354.216809481

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.442573047783824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.8927830706666673

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.426885520207048

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.336885854602915

> <JCHEM_PKA_STRONGEST_BASIC>
2.439277365557454

> <JCHEM_POLAR_SURFACE_AREA>
87.88999999999999

> <JCHEM_REFRACTIVITY>
106.14430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-(benzylamino)-9-isopropylpurin-2-yl]amino}butan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257309
     RDKit          3D
roscovitine
 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.2698   -3.5307   -2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406   -3.2526   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -1.8693   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -1.7668    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -0.6275    1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -1.8640   -0.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -0.7260   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -0.8304   -0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.1887    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.0247    0.1407 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -1.2308   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.2126   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120   -2.3628    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   -2.3923    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185   -1.2455    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -0.0890   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.0751   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    1.4170    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    2.6337    0.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    3.5046    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.8702    0.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    3.3996    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    4.0872    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    4.4726   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    1.5733    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.4882    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -3.3510   -3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -4.5786   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -2.9023   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -3.2341   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -4.0234   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -1.1029   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -1.9163    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -2.6360    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -0.3337    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.7765   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    0.8539    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -2.0607    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.4974   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -3.2376    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1882   -3.3321    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957   -1.3008    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881    0.8211   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    0.8498   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    4.5628    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    2.6107    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    3.3545    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    4.6360    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    4.8261    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    5.3883   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132    4.0995   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    4.6966   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 26  7  1  0
 17 12  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.531  -2.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.864  -1.007   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.530  -0.237   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       5.198   1.303   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.137   9.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.137  10.543   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197  11.313   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530  10.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.287  -1.012   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.250  -0.188   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   10   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    9   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0244822
HETATM    1  C1  UNL     1      -4.086  -3.478   0.410  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.435  -3.314  -0.938  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.216  -2.394  -0.845  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.594  -2.261  -2.236  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.191  -3.519  -2.687  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.618  -1.073  -0.425  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.633  -0.110  -0.115  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.337  -0.421  -0.198  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.652   0.421   0.075  1.00  0.00           C  
HETATM   10  N3  UNL     1       2.026   0.084  -0.015  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.392  -1.241  -0.424  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.869  -1.361  -0.470  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.383  -2.627  -0.173  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.729  -2.850  -0.191  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.588  -1.815  -0.506  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.098  -0.580  -0.797  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.727  -0.354  -0.778  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.290   1.707   0.471  1.00  0.00           C  
HETATM   19  N4  UNL     1       1.076   2.762   0.808  1.00  0.00           N  
HETATM   20  C15 UNL     1       0.232   3.744   1.104  1.00  0.00           C  
HETATM   21  N5  UNL     1      -1.035   3.340   0.965  1.00  0.00           N  
HETATM   22  C16 UNL     1      -2.191   4.168   1.210  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.792   5.627   0.978  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.608   3.943   2.647  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.042   2.045   0.562  1.00  0.00           C  
HETATM   26  N6  UNL     1      -1.986   1.153   0.274  1.00  0.00           N  
HETATM   27  H1  UNL     1      -3.331  -3.468   1.232  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.642  -4.434   0.490  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.814  -2.661   0.629  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.045  -4.310  -1.232  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.144  -2.948  -1.686  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.499  -2.791  -0.119  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.349  -1.795  -2.891  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.740  -1.576  -2.150  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.853  -3.772  -3.394  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.652  -0.857  -0.360  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.747   0.781   0.213  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.965  -2.022   0.272  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.984  -1.451  -1.455  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.720  -3.450   0.076  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.095  -3.850   0.046  1.00  0.00           H  
HETATM   42  H16 UNL     1       7.659  -2.003  -0.518  1.00  0.00           H  
HETATM   43  H17 UNL     1       6.769   0.230  -1.043  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.331   0.636  -1.015  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.585   4.739   1.417  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.980   3.946   0.487  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.655   6.251   0.724  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.273   6.055   1.846  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.124   5.615   0.096  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.239   3.028   2.663  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.107   4.812   3.093  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.707   3.699   3.273  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    6   32
CONECT    4    5   33   34
CONECT    5   35
CONECT    6    7   36
CONECT    7    8    8   26
CONECT    8    9
CONECT    9   10   18   18
CONECT   10   11   37
CONECT   11   12   38   39
CONECT   12   13   13   17
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   44
CONECT   18   19   25
CONECT   19   20   20
CONECT   20   21   45
CONECT   21   22   25
CONECT   22   23   24   46
CONECT   23   47   48   49
CONECT   24   50   51   52
CONECT   25   26   26
END

HMDB0257309
     RDKit          3D
roscovitine
 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.2698   -3.5307   -2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406   -3.2526   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -1.8693   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -1.7668    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -0.6275    1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -1.8640   -0.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -0.7260   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -0.8304   -0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.1887    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.0247    0.1407 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -1.2308   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.2126   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120   -2.3628    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   -2.3923    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185   -1.2455    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -0.0890   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.0751   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    1.4170    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    2.6337    0.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    3.5046    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.8702    0.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    3.3996    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    4.0872    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    4.4726   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    1.5733    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.4882    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -3.3510   -3.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -4.5786   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -2.9023   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -3.2341   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -4.0234   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -1.1029   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -1.9163    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -2.6360    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -0.3337    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.7765   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    0.8539    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -2.0607    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.4974   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -3.2376    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1882   -3.3321    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957   -1.3008    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881    0.8211   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    0.8498   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    4.5628    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    2.6107    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    3.3545    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    4.6360    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    4.8261    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    5.3883   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132    4.0995   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    4.6966   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 26  7  1  0
 17 12  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R)-2-((6-Benzylamino-9-(propan-2-yl)-9H-purin-2-yl)amino)butan-1-ol	MeSH
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine	MeSH
CYC 202	MeSH
CYC-202	MeSH
R Roscovitine	MeSH
R-Roscovitine	MeSH
Seliciclib	MeSH
Roscovitine	MeSH

Chemical Formula

C₁₉H₂₆N₆O

Average Molecular Weight

354.458

Monoisotopic Molecular Weight

354.216809481

IUPAC Name

2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol

Traditional Name

2-{[6-(benzylamino)-9-isopropylpurin-2-yl]amino}butan-1-ol

CAS Registry Number

Not Available

SMILES

CCC(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=CC=C2)=N1

InChI Identifier

InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)

InChI Key

BTIHMVBBUGXLCJ-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
Benzylamine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
N-substituted imidazole
Pyrimidine
Benzenoid
Imidolactam
Imidazole
Azole
Heteroaromatic compound
Secondary amine
Azacycle
Organopnictogen compound
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	3.11	ALOGPS
logP	2.89	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.34	ChemAxon
pKa (Strongest Basic)	2.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	87.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.14 m³·mol⁻¹	ChemAxon
Polarizability	40.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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+H]+	193.466	30932474
DeepCCS	[M-H]-	191.077	30932474
DeepCCS	[M-2H]-	225.379	30932474
DeepCCS	[M+Na]+	201.67	30932474
AllCCS	[M+H]+	189.0	32859911
AllCCS	[M+H-H2O]+	186.2	32859911
AllCCS	[M+NH4]+	191.5	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	185.6	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TMS,isomer #1	CCC(CO[Si](C)(C)C)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1	3109.6	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TMS,isomer #1	CCC(CO[Si](C)(C)C)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1	2785.5	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TMS,isomer #1	CCC(CO[Si](C)(C)C)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1	4178.4	Standard polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TMS,isomer #2	CCC(CO)N(C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	3079.4	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TMS,isomer #2	CCC(CO)N(C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	2862.0	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TMS,isomer #2	CCC(CO)N(C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	4295.8	Standard polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TMS,isomer #3	CCC(CO)NC1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1	3062.2	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TMS,isomer #3	CCC(CO)NC1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1	2736.0	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TMS,isomer #3	CCC(CO)NC1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1	4110.7	Standard polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TMS,isomer #1	CCC(CO[Si](C)(C)C)N(C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	3038.9	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TMS,isomer #1	CCC(CO[Si](C)(C)C)N(C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	2828.8	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TMS,isomer #1	CCC(CO[Si](C)(C)C)N(C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	3995.8	Standard polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TMS,isomer #2	CCC(CO[Si](C)(C)C)NC1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1	3003.9	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TMS,isomer #2	CCC(CO[Si](C)(C)C)NC1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1	2714.1	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TMS,isomer #2	CCC(CO[Si](C)(C)C)NC1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1	3828.1	Standard polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TMS,isomer #3	CCC(CO)N(C1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	2976.0	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TMS,isomer #3	CCC(CO)N(C1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	2808.0	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TMS,isomer #3	CCC(CO)N(C1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	3913.2	Standard polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,3TMS,isomer #1	CCC(CO[Si](C)(C)C)N(C1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	2990.7	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,3TMS,isomer #1	CCC(CO[Si](C)(C)C)N(C1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	2777.6	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,3TMS,isomer #1	CCC(CO[Si](C)(C)C)N(C1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	3671.3	Standard polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1	3302.9	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1	2978.1	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1	4268.7	Standard polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TBDMS,isomer #2	CCC(CO)N(C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3251.9	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TBDMS,isomer #2	CCC(CO)N(C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3061.7	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TBDMS,isomer #2	CCC(CO)N(C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	4320.8	Standard polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TBDMS,isomer #3	CCC(CO)NC1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1	3236.2	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TBDMS,isomer #3	CCC(CO)NC1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1	2942.8	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,1TBDMS,isomer #3	CCC(CO)NC1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1	4175.3	Standard polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)N(C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3380.5	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)N(C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3215.7	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)N(C1=NC(NCC2=CC=CC=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	4127.6	Standard polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TBDMS,isomer #2	CCC(CO[Si](C)(C)C(C)(C)C)NC1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1	3332.7	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TBDMS,isomer #2	CCC(CO[Si](C)(C)C(C)(C)C)NC1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1	3128.4	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TBDMS,isomer #2	CCC(CO[Si](C)(C)C(C)(C)C)NC1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1	3993.4	Standard polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TBDMS,isomer #3	CCC(CO)N(C1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3290.3	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TBDMS,isomer #3	CCC(CO)N(C1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3207.1	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,2TBDMS,isomer #3	CCC(CO)N(C1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	4030.1	Standard polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,3TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)N(C1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3469.8	Semi standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,3TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)N(C1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3352.3	Standard non polar	33892256
2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol,3TBDMS,isomer #1	CCC(CO[Si](C)(C)C(C)(C)C)N(C1=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3889.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9187000000-3cb7b116b31e47951a4c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol 10V, Positive-QTOF	splash10-0a4i-0009000000-9dd6c35acf7aebca134f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol 20V, Positive-QTOF	splash10-0a4i-0019000000-ba2260ba81504a3dcef4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol 40V, Positive-QTOF	splash10-000l-0090000000-4cf241cabd83835c04aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol 10V, Negative-QTOF	splash10-0udi-0009000000-22d258d1a113c0f3b6af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol 20V, Negative-QTOF	splash10-0ul9-0096000000-0ba5d74c6adcf060629d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol 40V, Negative-QTOF	splash10-000i-0290000000-7b192f1d28a1e6375a36	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	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

4918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol (HMDB0244822)

MOL for HMDB0244822 (2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol)

3D MOL for HMDB0244822 (2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol)

3D SDF for HMDB0244822 (2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol)

3D-SDF for HMDB0244822 (2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol)

PDB for HMDB0244822 (2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol)

3D PDB for HMDB0244822 (2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol)

SMILES for HMDB0244822 (2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol)

INCHI for HMDB0244822 (2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol)

Structure for HMDB0244822 (2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol)

3D Structure for HMDB0244822 (2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra