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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:44:09 UTC

Update Date

2021-09-24 09:44:09 UTC

HMDB ID

HMDB0304432

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N6-(delta2-isopentenyl)-adenosine 5'-diphosphate

Description

N6-(delta2-isopentenyl)-adenosine 5'-diphosphate, also known as isopentenyladenosine-5'-diphosphoric acid(3-) or isopentenyl-adp(3-), is a member of the class of compounds known as purine ribonucleoside diphosphates. Purine ribonucleoside diphosphates are purine ribobucleotides with diphosphate group linked to the ribose moiety. N6-(delta2-isopentenyl)-adenosine 5'-diphosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). N6-(delta2-isopentenyl)-adenosine 5'-diphosphate can be found in a number of food items such as acerola, soursop, pepper (c. chinense), and black mulberry, which makes n6-(delta2-isopentenyl)-adenosine 5'-diphosphate a potential biomarker for the consumption of these food products.

Structure

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

  Mrv1533007131517152D          

 36 38  0  0  1  0            999 V2000
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  2  0  0  0  0
 19  7  2  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  1  0  0  0
 11 21  1  6  0  0  0
 12 22  1  6  0  0  0
 28  5  1  0  0  0  0
 29  9  1  0  0  0  0
 29 15  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  2  0  0  0  0
 31 30  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  1  0  0  0  0
 32 30  1  0  0  0  0
  9 33  1  6  0  0  0
 11 34  1  1  0  0  0
 12 35  1  1  0  0  0
 15 36  1  6  0  0  0
M  CHG  3  23  -1  24  -1  26  -1
M  END

HMDB0304432
     RDKit          3D
N6-(delta2-isopentenyl)-adenosine 5'-diphosphate
 52 54  0  0  0  0  0  0  0  0999 V2000
   -6.8511    1.5713    2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511    0.3450    2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9976   -0.2254    3.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -0.2362    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639    0.3573   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    0.7166   -0.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -0.2927   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -1.5888   -0.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -2.5252   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -2.2571   -0.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -0.9629   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    0.0089   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    1.1897   -1.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.9491   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.3585   -1.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.0579   -1.7826 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2136   -1.0847   -0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -0.5504   -0.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9288    0.3256    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    0.7920    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693    1.7831    1.1919 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8491    2.7771    0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    2.7087    1.9013 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.6622    0.9731    2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112   -0.3034    1.8534 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.0571    0.1439    1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992   -1.5957    2.9461 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.1906   -0.7947    0.3058 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4040    0.3202   -2.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6017    0.2383   -2.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -0.3748   -2.8308 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9677   -1.3023   -3.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564    1.9625    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216    2.3902    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6602    1.3655    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -1.3015    3.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9691   -0.0658    4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918    0.3227    4.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.1250    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8875   -0.4153   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1561    1.2152   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    1.6888   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -3.5675   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    1.6710   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -2.0991   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -1.3700   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    1.1218    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -0.3047    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    1.3510   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    0.0843   -3.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.3361   -3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -1.7699   -4.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 18 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 12  7  1  0
 31 16  1  0
 15 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  9 43  1  0
 14 44  1  0
 16 45  1  6
 18 46  1  6
 19 47  1  0
 19 48  1  0
 29 49  1  1
 30 50  1  0
 31 51  1  6
 32 52  1  0
M  CHG  3  23  -1  27  -1  28  -1
M  END

  Mrv1533007131517152D          

 36 38  0  0  1  0            999 V2000
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  2  0  0  0  0
 19  7  2  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  1  0  0  0
 11 21  1  6  0  0  0
 12 22  1  6  0  0  0
 28  5  1  0  0  0  0
 29  9  1  0  0  0  0
 29 15  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  2  0  0  0  0
 31 30  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  1  0  0  0  0
 32 30  1  0  0  0  0
  9 33  1  6  0  0  0
 11 34  1  1  0  0  0
 12 35  1  1  0  0  0
 15 36  1  6  0  0  0
M  CHG  3  23  -1  24  -1  26  -1
M  END
> <DATABASE_ID>
HMDB0304432

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(COP([O-])(=O)OP([O-])([O-])=O)O[C@@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/p-3/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
VXMXKDAHJURHEN-SDBHATRESA-K

> <FORMULA>
C15H20N5O10P2

> <MOLECULAR_WEIGHT>
492.299

> <EXACT_MASS>
492.0701866

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.73438704690066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-3.306006191878553

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.20080865045627

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7713760064395778

> <JCHEM_PKA_STRONGEST_BASIC>
4.853940666566269

> <JCHEM_POLAR_SURFACE_AREA>
227.09999999999997

> <JCHEM_REFRACTIVITY>
106.18789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304432
     RDKit          3D
N6-(delta2-isopentenyl)-adenosine 5'-diphosphate
 52 54  0  0  0  0  0  0  0  0999 V2000
   -6.8511    1.5713    2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511    0.3450    2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9976   -0.2254    3.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -0.2362    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639    0.3573   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    0.7166   -0.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -0.2927   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -1.5888   -0.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -2.5252   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -2.2571   -0.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -0.9629   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    0.0089   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    1.1897   -1.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.9491   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.3585   -1.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.0579   -1.7826 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2136   -1.0847   -0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -0.5504   -0.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9288    0.3256    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    0.7920    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693    1.7831    1.1919 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8491    2.7771    0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    2.7087    1.9013 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.6622    0.9731    2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112   -0.3034    1.8534 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.0571    0.1439    1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992   -1.5957    2.9461 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.1906   -0.7947    0.3058 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4040    0.3202   -2.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6017    0.2383   -2.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -0.3748   -2.8308 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9677   -1.3023   -3.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564    1.9625    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216    2.3902    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6602    1.3655    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -1.3015    3.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9691   -0.0658    4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918    0.3227    4.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.1250    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8875   -0.4153   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1561    1.2152   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    1.6888   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -3.5675   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    1.6710   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -2.0991   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -1.3700   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    1.1218    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -0.3047    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    1.3510   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    0.0843   -3.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.3361   -3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -1.7699   -4.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 18 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 12  7  1  0
 31 16  1  0
 15 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  9 43  1  0
 14 44  1  0
 16 45  1  6
 18 46  1  6
 19 47  1  0
 19 48  1  0
 29 49  1  1
 30 50  1  0
 31 51  1  6
 32 52  1  0
M  CHG  3  23  -1  27  -1  28  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.070  -9.194   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      -4.762  -7.823   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      -1.699  -7.501   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.051  -3.980   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      -1.241  -6.471   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.392  -6.131   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      -3.231  -7.662   0.000  0.00  0.00           P+0
HETATM   32  P   UNK     0      -2.146  -5.226   0.000  0.00  0.00           P+0
HETATM   33  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.171  -2.600   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.254   0.259   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.561   1.221   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    8                                                       
CONECT    4    3   16                                                       
CONECT    5    9   28                                                       
CONECT    6   17   18                                                       
CONECT    7   19   20                                                       
CONECT    8    1    2    3                                                  
CONECT    9    5   11   29   33                                             
CONECT   10   13   14   19                                                  
CONECT   11    9   12   21   34                                             
CONECT   12   11   15   22   35                                             
CONECT   13   10   16   17                                                  
CONECT   14   10   18   20                                                  
CONECT   15   12   20   29   36                                             
CONECT   16    4   13                                                       
CONECT   17    6   13                                                       
CONECT   18    6   14                                                       
CONECT   19    7   10                                                       
CONECT   20    7   14   15                                                  
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   31                                                            
CONECT   24   31                                                            
CONECT   25   31                                                            
CONECT   26   32                                                            
CONECT   27   32                                                            
CONECT   28    5   32                                                       
CONECT   29    9   15                                                       
CONECT   30   31   32                                                       
CONECT   31   23   24   25   30                                             
CONECT   32   26   27   28   30                                             
CONECT   33    9                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   15                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0304432
HETATM    1  C1  UNL     1      -6.851   1.571   2.053  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.051   0.345   2.294  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.998  -0.225   3.668  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.390  -0.236   1.288  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.464   0.357  -0.073  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.131   0.717  -0.501  1.00  0.00           N  
HETATM    7  C6  UNL     1      -3.141  -0.293  -0.611  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.371  -1.589  -0.335  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.421  -2.525  -0.446  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.167  -2.257  -0.837  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.866  -0.963  -1.132  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.840   0.009  -1.021  1.00  0.00           C  
HETATM   13  N4  UNL     1      -1.288   1.190  -1.367  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.001   0.949  -1.685  1.00  0.00           C  
HETATM   15  N5  UNL     1       0.269  -0.358  -1.546  1.00  0.00           N  
HETATM   16  C11 UNL     1       1.533  -1.058  -1.783  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.214  -1.085  -0.597  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.466  -0.550  -0.787  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.929   0.326   0.359  1.00  0.00           C  
HETATM   20  O2  UNL     1       5.199   0.792   0.032  1.00  0.00           O  
HETATM   21  P1  UNL     1       5.869   1.783   1.192  1.00  0.00           P  
HETATM   22  O3  UNL     1       6.849   2.777   0.570  1.00  0.00           O  
HETATM   23  O4  UNL     1       4.620   2.709   1.901  1.00  0.00           O1-
HETATM   24  O5  UNL     1       6.662   0.973   2.413  1.00  0.00           O  
HETATM   25  P2  UNL     1       7.611  -0.303   1.853  1.00  0.00           P  
HETATM   26  O6  UNL     1       9.057   0.144   1.840  1.00  0.00           O  
HETATM   27  O7  UNL     1       7.499  -1.596   2.946  1.00  0.00           O1-
HETATM   28  O8  UNL     1       7.191  -0.795   0.306  1.00  0.00           O1-
HETATM   29  C14 UNL     1       3.404   0.320  -2.016  1.00  0.00           C  
HETATM   30  O9  UNL     1       4.602   0.238  -2.720  1.00  0.00           O  
HETATM   31  C15 UNL     1       2.339  -0.375  -2.831  1.00  0.00           C  
HETATM   32  O10 UNL     1       2.968  -1.302  -3.670  1.00  0.00           O  
HETATM   33  H1  UNL     1      -7.256   1.962   2.996  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.222   2.390   1.615  1.00  0.00           H  
HETATM   35  H3  UNL     1      -7.660   1.366   1.336  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.725  -1.302   3.618  1.00  0.00           H  
HETATM   37  H5  UNL     1      -6.969  -0.066   4.176  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.192   0.323   4.202  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.818  -1.125   1.491  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.887  -0.415  -0.769  1.00  0.00           H  
HETATM   41  H9  UNL     1      -6.156   1.215  -0.074  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.891   1.689  -0.728  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.680  -3.568  -0.203  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.755   1.671  -2.013  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.323  -2.099  -2.174  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.184  -1.370  -0.932  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.206   1.122   0.566  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.037  -0.305   1.275  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.117   1.351  -1.779  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.455   0.084  -3.679  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.748   0.336  -3.442  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.332  -1.770  -4.242  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    4
CONECT    3   36   37   38
CONECT    4    5   39
CONECT    5    6   40   41
CONECT    6    7   42
CONECT    7    8    8   12
CONECT    8    9
CONECT    9   10   10   43
CONECT   10   11
CONECT   11   12   12   15
CONECT   12   13
CONECT   13   14   14
CONECT   14   15   44
CONECT   15   16
CONECT   16   17   31   45
CONECT   17   18
CONECT   18   19   29   46
CONECT   19   20   47   48
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   29   30   31   49
CONECT   30   50
CONECT   31   32   51
CONECT   32   52
END

HMDB0304432
     RDKit          3D
N6-(delta2-isopentenyl)-adenosine 5'-diphosphate
 52 54  0  0  0  0  0  0  0  0999 V2000
   -6.8511    1.5713    2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511    0.3450    2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9976   -0.2254    3.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -0.2362    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639    0.3573   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    0.7166   -0.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -0.2927   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -1.5888   -0.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -2.5252   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -2.2571   -0.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -0.9629   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    0.0089   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    1.1897   -1.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.9491   -1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.3585   -1.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.0579   -1.7826 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2136   -1.0847   -0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -0.5504   -0.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9288    0.3256    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    0.7920    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693    1.7831    1.1919 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8491    2.7771    0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    2.7087    1.9013 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.6622    0.9731    2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112   -0.3034    1.8534 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.0571    0.1439    1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992   -1.5957    2.9461 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.1906   -0.7947    0.3058 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4040    0.3202   -2.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6017    0.2383   -2.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -0.3748   -2.8308 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9677   -1.3023   -3.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564    1.9625    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216    2.3902    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6602    1.3655    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -1.3015    3.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9691   -0.0658    4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918    0.3227    4.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.1250    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8875   -0.4153   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1561    1.2152   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    1.6888   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -3.5675   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    1.6710   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -2.0991   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -1.3700   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    1.1218    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -0.3047    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    1.3510   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    0.0843   -3.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.3361   -3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -1.7699   -4.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 18 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 12  7  1  0
 31 16  1  0
 15 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  9 43  1  0
 14 44  1  0
 16 45  1  6
 18 46  1  6
 19 47  1  0
 19 48  1  0
 29 49  1  1
 30 50  1  0
 31 51  1  6
 32 52  1  0
M  CHG  3  23  -1  27  -1  28  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isopentenyl-ADP(3-)	ChEBI
Isopentenyladenosine riboside-5'-diphosphate(3-)	ChEBI
Isopentenyladenosine-5'-diphosphate(3-)	ChEBI
N(6)-(Dimethylallyl)adenosine 5'-diphosphate	ChEBI
N(6)-Isopentenyladenosine 5'-diphosphate(3-)	ChEBI
Isopentenyladenosine riboside-5'-diphosphoric acid(3-)	Generator
Isopentenyladenosine-5'-diphosphoric acid(3-)	Generator
N(6)-(Dimethylallyl)adenosine 5'-diphosphoric acid	Generator
N(6)-Isopentenyladenosine 5'-diphosphoric acid(3-)	Generator
N(6)-(Dimethylallyl)adenosine 5'-diphosphoric acid(3-)	Generator
N6-(Δ2-isopentenyl)-adenosine 5'-diphosphoric acid	Generator

Chemical Formula

C₁₅H₂₀N₅O₁₀P₂

Average Molecular Weight

492.299

Monoisotopic Molecular Weight

492.0701866

IUPAC Name

({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl]methyl phosphonato}oxy)phosphonate

Traditional Name

{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolan-2-yl]methyl phosphonato}oxyphosphonate

CAS Registry Number

Not Available

SMILES

[H][C@]1(COP([O-])(=O)OP([O-])([O-])=O)O[C@@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/p-3/t9-,11-,12-,15-/m1/s1

InChI Key

VXMXKDAHJURHEN-SDBHATRESA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Imidazole
Heteroaromatic compound
Azole
Tetrahydrofuran
1,2-diol
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

nucleoside diphosphate(3-) (CHEBI:73533 )

Ontology

Not Available

Not Available

Not Available

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	0.18	ALOGPS
logP	-3.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	4.85	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	227.1 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.19 m³·mol⁻¹	ChemAxon
Polarizability	43.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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
AllCCS	[M+H]+	203.991	32859911
AllCCS	[M+H-H2O]+	202.141	32859911
AllCCS	[M+Na]+	206.156	32859911
AllCCS	[M+NH4]+	205.677	32859911
AllCCS	[M-H]-	196.045	32859911
AllCCS	[M+Na-2H]-	196.431	32859911
AllCCS	[M+HCOO]-	196.998	32859911
DeepCCS	[M-2H]-	214.483	30932474
DeepCCS	[M+Na]+	189.254	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N6-(delta2-isopentenyl)-adenosine 5'-diphosphate,3TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3356.0	Semi standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-diphosphate,3TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3379.6	Standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-diphosphate,3TMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	4680.7	Standard polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-diphosphate,3TBDMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3825.7	Semi standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-diphosphate,3TBDMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3864.8	Standard non polar	33892256
N6-(delta2-isopentenyl)-adenosine 5'-diphosphate,3TBDMS,isomer #1	CC(C)=CCN(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4736.0	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB031048

KNApSAcK ID

Not Available

Chemspider ID

28639358

KEGG Compound ID

Not Available

BioCyc ID

CPD-4203

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

73533

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

Not Available

Showing metabocard for N6-(delta2-isopentenyl)-adenosine 5'-diphosphate (HMDB0304432)

MOL for HMDB0304432 (N6-(delta2-isopentenyl)-adenosine 5'-diphosphate)

3D MOL for HMDB0304432 (N6-(delta2-isopentenyl)-adenosine 5'-diphosphate)

3D SDF for HMDB0304432 (N6-(delta2-isopentenyl)-adenosine 5'-diphosphate)

3D-SDF for HMDB0304432 (N6-(delta2-isopentenyl)-adenosine 5'-diphosphate)

PDB for HMDB0304432 (N6-(delta2-isopentenyl)-adenosine 5'-diphosphate)

3D PDB for HMDB0304432 (N6-(delta2-isopentenyl)-adenosine 5'-diphosphate)

SMILES for HMDB0304432 (N6-(delta2-isopentenyl)-adenosine 5'-diphosphate)

INCHI for HMDB0304432 (N6-(delta2-isopentenyl)-adenosine 5'-diphosphate)

Structure for HMDB0304432 (N6-(delta2-isopentenyl)-adenosine 5'-diphosphate)

3D Structure for HMDB0304432 (N6-(delta2-isopentenyl)-adenosine 5'-diphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized