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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:33:49 UTC

Update Date

2022-11-23 22:29:18 UTC

HMDB ID

HMDB0256930

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Purvalanol A

Description

2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-2,9-dihydro-1H-purin-2-ylidene}amino)-3-methylbutan-1-ol belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. 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-[(3-chlorophenyl)amino]-9-(propan-2-yl)-2,9-dihydro-1H-purin-2-ylidene}amino)-3-methylbutan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Purvalanol a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Purvalanol A 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


  Mrv1652309112119342D          

 27 29  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
    4.2135   -0.1271    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
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 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
 17 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0256930
     RDKit          3D
purvalanol A
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.8833   -1.2591   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -1.0905   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -2.4913   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -0.4650   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064   -0.3213   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822   -1.5114   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.7808   -0.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    0.9304    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.1535    0.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.1379    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -1.2891    1.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -2.6310    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -3.6170    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -4.9673    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -5.3799    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -4.4298    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -4.9769    0.8207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -3.0764    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    1.1142    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    1.5071    1.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    2.8743    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    3.3169    0.9881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    4.7239    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    4.9532    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    5.4164    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    2.2385    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    2.1571    0.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.0182   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -1.6866   -3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.3030   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -0.5217   -2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -2.4600   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -3.1777   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -2.9473   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.2402    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    0.0364    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.4354   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -1.5047   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    1.6617   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -1.1279    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -3.3348    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -5.7363    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -6.4484    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -2.3813    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869    3.4434    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    5.1217    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    4.5786    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    4.5147   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    6.0527   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    6.2502   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    4.7306   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302    5.8478    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  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  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27  8  1  0
 18 12  1  0
 26 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
M  END


  Mrv1652309112119342D          

 27 29  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
    4.2135   -0.1271    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
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 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
 17 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256930

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)

> <INCHI_KEY>
PMXCMJLOPOFPBT-UHFFFAOYSA-N

> <FORMULA>
C19H25ClN6O

> <MOLECULAR_WEIGHT>
388.9

> <EXACT_MASS>
388.1778371

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.42626527926154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.1044751040000005

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.799103186903217

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.92221742484302

> <JCHEM_PKA_STRONGEST_BASIC>
4.146161897253941

> <JCHEM_POLAR_SURFACE_AREA>
87.88999999999999

> <JCHEM_REFRACTIVITY>
109.10050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(3-chlorophenyl)amino]-9-isopropylpurin-2-yl}amino)-3-methylbutan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256930
     RDKit          3D
purvalanol A
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.8833   -1.2591   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -1.0905   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -2.4913   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -0.4650   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064   -0.3213   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822   -1.5114   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.7808   -0.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    0.9304    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.1535    0.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.1379    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -1.2891    1.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -2.6310    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -3.6170    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -4.9673    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -5.3799    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -4.4298    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -4.9769    0.8207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -3.0764    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    1.1142    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    1.5071    1.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    2.8743    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    3.3169    0.9881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    4.7239    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    4.9532    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    5.4164    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    2.2385    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    2.1571    0.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.0182   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -1.6866   -3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.3030   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -0.5217   -2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -2.4600   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -3.1777   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -2.9473   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.2402    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    0.0364    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.4354   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -1.5047   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    1.6617   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -1.1279    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -3.3348    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -5.7363    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -6.4484    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -2.3813    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869    3.4434    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    5.1217    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    4.5786    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    4.5147   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    6.0527   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    6.2502   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    4.7306   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302    5.8478    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  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  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27  8  1  0
 18 12  1  0
 26 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  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       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       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864  -1.007   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.530  -0.237   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       5.198   1.303   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.198   9.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.531   8.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       5.198  10.543   0.000  0.00  0.00          Cl+0
HETATM   22  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.287  -1.012   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.250  -0.188   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   17                                                            
CONECT   22   11   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   10   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0256930
HETATM    1  C1  UNL     1       0.883  -1.259  -2.180  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.312  -1.090  -1.821  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.940  -2.491  -1.856  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.606  -0.465  -0.498  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.106  -0.321  -0.253  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.782  -1.511  -0.484  1.00  0.00           O  
HETATM    7  N1  UNL     1       1.979   0.781  -0.239  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.647   0.930   0.184  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.116  -0.153   0.411  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.382  -0.138   0.793  1.00  0.00           C  
HETATM   11  N3  UNL     1      -2.149  -1.289   1.013  1.00  0.00           N  
HETATM   12  C8  UNL     1      -1.779  -2.631   0.934  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.746  -3.617   0.902  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.455  -4.967   0.847  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.153  -5.380   0.822  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.163  -4.430   0.853  1.00  0.00           C  
HETATM   17 CL1  UNL     1       1.496  -4.977   0.821  1.00  0.00          CL  
HETATM   18  C13 UNL     1      -0.478  -3.076   0.909  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.952   1.114   0.970  1.00  0.00           C  
HETATM   20  N4  UNL     1      -3.174   1.507   1.340  1.00  0.00           N  
HETATM   21  C15 UNL     1      -3.202   2.874   1.354  1.00  0.00           C  
HETATM   22  N5  UNL     1      -1.986   3.317   0.988  1.00  0.00           N  
HETATM   23  C16 UNL     1      -1.652   4.724   0.892  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.374   4.953   0.120  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.768   5.416   0.112  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.192   2.238   0.745  1.00  0.00           C  
HETATM   27  N6  UNL     1       0.091   2.157   0.357  1.00  0.00           N  
HETATM   28  H1  UNL     1       0.326  -2.018  -1.604  1.00  0.00           H  
HETATM   29  H2  UNL     1       0.881  -1.687  -3.239  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.328  -0.303  -2.307  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.798  -0.522  -2.648  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.900  -2.460  -2.403  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.286  -3.178  -2.475  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.997  -2.947  -0.860  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.278  -1.240   0.272  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.289   0.036   0.765  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.548   0.435  -0.954  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.642  -1.505  -0.001  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.550   1.662  -0.373  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.183  -1.128   1.288  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.801  -3.335   0.919  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.220  -5.736   0.822  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.920  -6.448   0.779  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.321  -2.381   0.936  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.087   3.443   1.623  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.585   5.122   1.928  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.518   4.579   0.643  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.514   4.515  -0.888  1.00  0.00           H  
HETATM   49  H22 UNL     1      -0.270   6.053  -0.002  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.372   6.250  -0.506  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.301   4.731  -0.557  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.530   5.848   0.808  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32   33   34
CONECT    4    5    7   35
CONECT    5    6   36   37
CONECT    6   38
CONECT    7    8   39
CONECT    8    9    9   27
CONECT    9   10
CONECT   10   11   19   19
CONECT   11   12   40
CONECT   12   13   13   18
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   18   18
CONECT   18   44
CONECT   19   20   26
CONECT   20   21   21
CONECT   21   22   45
CONECT   22   23   26
CONECT   23   24   25   46
CONECT   24   47   48   49
CONECT   25   50   51   52
CONECT   26   27   27
END

HMDB0256930
     RDKit          3D
purvalanol A
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.8833   -1.2591   -2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -1.0905   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -2.4913   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -0.4650   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064   -0.3213   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822   -1.5114   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.7808   -0.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    0.9304    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.1535    0.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.1379    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -1.2891    1.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -2.6310    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -3.6170    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -4.9673    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -5.3799    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -4.4298    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -4.9769    0.8207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -3.0764    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523    1.1142    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    1.5071    1.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    2.8743    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    3.3169    0.9881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    4.7239    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    4.9532    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    5.4164    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    2.2385    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    2.1571    0.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.0182   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -1.6866   -3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.3030   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -0.5217   -2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -2.4600   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -3.1777   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -2.9473   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.2402    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    0.0364    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.4354   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -1.5047   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    1.6617   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -1.1279    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -3.3348    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -5.7363    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -6.4484    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -2.3813    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869    3.4434    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    5.1217    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    4.5786    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    4.5147   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    6.0527   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    6.2502   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    4.7306   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302    5.8478    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  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  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27  8  1  0
 18 12  1  0
 26 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₅ClN₆O

Average Molecular Weight

388.9

Monoisotopic Molecular Weight

388.1778371

IUPAC Name

2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol

Traditional Name

2-({6-[(3-chlorophenyl)amino]-9-isopropylpurin-2-yl}amino)-3-methylbutan-1-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)

InChI Key

PMXCMJLOPOFPBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. 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-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aniline or substituted anilines
Aminopyrimidine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyrimidine
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Secondary amine
Azacycle
Organohalogen compound
Primary alcohol
Amine
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organochloride
Organonitrogen compound
Organooxygen compound
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)

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	3.91	ALOGPS
logP	4.1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.92	ChemAxon
pKa (Strongest Basic)	4.15	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	7	ChemAxon
Refractivity	109.1 m³·mol⁻¹	ChemAxon
Polarizability	42.43 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]+	193.371	30932474
DeepCCS	[M-H]-	190.932	30932474
DeepCCS	[M-2H]-	225.445	30932474
DeepCCS	[M+Na]+	201.735	30932474
AllCCS	[M+H]+	192.7	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.6	32859911
AllCCS	[M-H]-	190.9	32859911
AllCCS	[M+Na-2H]-	191.1	32859911
AllCCS	[M+HCOO]-	191.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
purvalanol A	CC(C)C(CO)NC1=NC2=C(N=CN2C(C)C)C(NC2=CC(Cl)=CC=C2)=N1	4152.8	Standard polar	33892256
purvalanol A	CC(C)C(CO)NC1=NC2=C(N=CN2C(C)C)C(NC2=CC(Cl)=CC=C2)=N1	3033.2	Standard non polar	33892256
purvalanol A	CC(C)C(CO)NC1=NC2=C(N=CN2C(C)C)C(NC2=CC(Cl)=CC=C2)=N1	3331.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
purvalanol A,2TMS,isomer #1	CC(C)C(CO[Si](C)(C)C)N(C1=NC(NC2=CC=CC(Cl)=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	3198.8	Semi standard non polar	33892256
purvalanol A,2TMS,isomer #1	CC(C)C(CO[Si](C)(C)C)N(C1=NC(NC2=CC=CC(Cl)=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	2951.6	Standard non polar	33892256
purvalanol A,2TMS,isomer #1	CC(C)C(CO[Si](C)(C)C)N(C1=NC(NC2=CC=CC(Cl)=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	4418.2	Standard polar	33892256
purvalanol A,2TMS,isomer #2	CC(C)C(CO[Si](C)(C)C)NC1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1	3099.6	Semi standard non polar	33892256
purvalanol A,2TMS,isomer #2	CC(C)C(CO[Si](C)(C)C)NC1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1	2890.1	Standard non polar	33892256
purvalanol A,2TMS,isomer #2	CC(C)C(CO[Si](C)(C)C)NC1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1	4131.7	Standard polar	33892256
purvalanol A,2TMS,isomer #3	CC(C)C(CO)N(C1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	3050.9	Semi standard non polar	33892256
purvalanol A,2TMS,isomer #3	CC(C)C(CO)N(C1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	2949.7	Standard non polar	33892256
purvalanol A,2TMS,isomer #3	CC(C)C(CO)N(C1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	4155.4	Standard polar	33892256
purvalanol A,3TMS,isomer #1	CC(C)C(CO[Si](C)(C)C)N(C1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	3074.2	Semi standard non polar	33892256
purvalanol A,3TMS,isomer #1	CC(C)C(CO[Si](C)(C)C)N(C1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	2961.9	Standard non polar	33892256
purvalanol A,3TMS,isomer #1	CC(C)C(CO[Si](C)(C)C)N(C1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C	3817.9	Standard polar	33892256
purvalanol A,2TBDMS,isomer #1	CC(C)C(CO[Si](C)(C)C(C)(C)C)N(C1=NC(NC2=CC=CC(Cl)=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3528.7	Semi standard non polar	33892256
purvalanol A,2TBDMS,isomer #1	CC(C)C(CO[Si](C)(C)C(C)(C)C)N(C1=NC(NC2=CC=CC(Cl)=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3322.9	Standard non polar	33892256
purvalanol A,2TBDMS,isomer #1	CC(C)C(CO[Si](C)(C)C(C)(C)C)N(C1=NC(NC2=CC=CC(Cl)=C2)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	4447.3	Standard polar	33892256
purvalanol A,2TBDMS,isomer #2	CC(C)C(CO[Si](C)(C)C(C)(C)C)NC1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1	3435.0	Semi standard non polar	33892256
purvalanol A,2TBDMS,isomer #2	CC(C)C(CO[Si](C)(C)C(C)(C)C)NC1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1	3226.7	Standard non polar	33892256
purvalanol A,2TBDMS,isomer #2	CC(C)C(CO[Si](C)(C)C(C)(C)C)NC1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1	4199.1	Standard polar	33892256
purvalanol A,2TBDMS,isomer #3	CC(C)C(CO)N(C1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3380.8	Semi standard non polar	33892256
purvalanol A,2TBDMS,isomer #3	CC(C)C(CO)N(C1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3299.2	Standard non polar	33892256
purvalanol A,2TBDMS,isomer #3	CC(C)C(CO)N(C1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	4168.7	Standard polar	33892256
purvalanol A,3TBDMS,isomer #1	CC(C)C(CO[Si](C)(C)C(C)(C)C)N(C1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3571.3	Semi standard non polar	33892256
purvalanol A,3TBDMS,isomer #1	CC(C)C(CO[Si](C)(C)C(C)(C)C)N(C1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3455.3	Standard non polar	33892256
purvalanol A,3TBDMS,isomer #1	CC(C)C(CO[Si](C)(C)C(C)(C)C)N(C1=NC(N(C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)=C2N=CN(C(C)C)C2=N1)[Si](C)(C)C(C)(C)C	3983.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Purvalanol A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fu-3319000000-435093db149d79427a2e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purvalanol A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purvalanol A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purvalanol A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purvalanol A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purvalanol A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purvalanol A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Purvalanol A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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

4813

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4987

PDB ID

Not Available

ChEBI ID

93781

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 Purvalanol A (HMDB0256930)

MOL for HMDB0256930 (Purvalanol A)

3D MOL for HMDB0256930 (Purvalanol A)

3D SDF for HMDB0256930 (Purvalanol A)

3D-SDF for HMDB0256930 (Purvalanol A)

PDB for HMDB0256930 (Purvalanol A)

3D PDB for HMDB0256930 (Purvalanol A)

SMILES for HMDB0256930 (Purvalanol A)

INCHI for HMDB0256930 (Purvalanol A)

Structure for HMDB0256930 (Purvalanol A)

3D Structure for HMDB0256930 (Purvalanol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra