9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one

C30H31N5O7 — CID 136714703

IUPAC9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one
SMILESCc1c(C)c2c3c(ccc2c2ccccc12)C(O)C(O)C(O)C3Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C30H31N5O7/c1-12-13(2)21-16(15-6-4-3-5-14(12)15)7-8-17-22(21)23(26(39)27(40)25(17)38)32-30-33-28-24(29(41)34-30)31-11-35(28)20-9-18(37)19(10-36)42-20/h3-8,11,18-20,23,25-27,36-40H,9-10H2,1-2H3,(H2,32,33,34,41)/t18-,19+,20+,23?,25?,26?,27?/m0/s1
InChIKeyBTCPBWQHXXAWRZ-MXSPZODLSA-N
MW573.61 g/mol
LogP1.61
Rot. Bonds4

About 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one (PubChem CID 136714703) has the molecular formula C30H31N5O7 and a molecular weight of 573.61 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one
PubChem CID136714703
Molecular FormulaC30H31N5O7
Molecular Weight573.61 g/mol
Exact Mass573.22
IUPAC Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one
SMILESCc1c(C)c2c3c(ccc2c2ccccc12)C(O)C(O)C(O)C3Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C30H31N5O7/c1-12-13(2)21-16(15-6-4-3-5-14(12)15)7-8-17-22(21)23(26(39)27(40)25(17)38)32-30-33-28-24(29(41)34-30)31-11-35(28)20-9-18(37)19(10-36)42-20/h3-8,11,18-20,23,25-27,36-40H,9-10H2,1-2H3,(H2,32,33,34,41)/t18-,19+,20+,23?,25?,26?,27?/m0/s1
InChIKeyBTCPBWQHXXAWRZ-MXSPZODLSA-N
XLogP1.61
TPSA185.98 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 51.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(1R,2S,3S,4R)-2,3,4-trihydroxy-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl]amino]-1H-purin-6-one
CID 135743911
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]-1H-purin-6-one
CID 135625228
[(2R,3S,5R)-3-hydroxy-5-[6-oxo-2-[[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 136763063
2-(cyclopentylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676712
(18R,19S,20S,21S)-21-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22)-decaene-18,19,20-triol
CID 100948632
1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione
CID 135693541
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136802933
(8S,9R)-10-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 89047211
(7R,8S,9R)-10-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 59408190
(7S,8R,9R,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
CID 14428888
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one
CID 135471436

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one?
The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one (CID 136714703) is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one is Cc1c(C)c2c3c(ccc2c2ccccc12)C(O)C(O)C(O)C3Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one?
The InChIKey is BTCPBWQHXXAWRZ-MXSPZODLSA-N. The full InChI is InChI=1S/C30H31N5O7/c1-12-13(2)21-16(15-6-4-3-5-14(12)15)7-8-17-22(21)23(26(39)27(40)25(17)38)32-30-33-28-24(29(41)34-30)31-11-35(28)20-9-18(37)19(10-36)42-20/h3-8,11,18-20,23,25-27,36-40H,9-10H2,1-2H3,(H2,32,33,34,41)/t18-,19+,20+,23?,25?,26?,27?/m0/s1.
What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one?
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one has a molecular weight of 573.61 g/mol, XLogP of 1.61, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(1,2,3-trihydroxy-5,6-dimethyl-1,2,3,4-tetrahydrochrysen-4-yl)amino]-1H-purin-6-one is sourced from PubChem (CID 136714703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).