9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one

C12H14N4O3 — CID 136599044

IUPAC9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
SMILESC=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C12H14N4O3/c1-6-7(3-17)9(18)2-8(6)16-5-15-10-11(16)13-4-14-12(10)19/h4-5,7-9,17-18H,1-3H2,(H,13,14,19)/t7-,8-,9-/m0/s1
InChIKeyRCJRFTOHBIFLOP-CIUDSAMLSA-N
MW262.27 g/mol
LogP-0.41
Rot. Bonds2

About 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one

9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one (PubChem CID 136599044) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
PubChem CID136599044
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
SMILESC=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C12H14N4O3/c1-6-7(3-17)9(18)2-8(6)16-5-15-10-11(16)13-4-14-12(10)19/h4-5,7-9,17-18H,1-3H2,(H,13,14,19)/t7-,8-,9-/m0/s1
InChIKeyRCJRFTOHBIFLOP-CIUDSAMLSA-N
XLogP-0.41
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate;hydrochloride
CID 136623180
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylideneamino)-1H-purin-6-one
CID 137160205
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one
CID 136627844
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 135936945
9-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-1H-purin-6-one
CID 135949044
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
CID 135511845

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one?
The IUPAC name of 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one (CID 136599044) is 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one.
What is the SMILES notation for 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one?
The canonical SMILES for 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one is C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one?
The InChIKey is RCJRFTOHBIFLOP-CIUDSAMLSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-6-7(3-17)9(18)2-8(6)16-5-15-10-11(16)13-4-14-12(10)19/h4-5,7-9,17-18H,1-3H2,(H,13,14,19)/t7-,8-,9-/m0/s1.
What are the key properties of 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one?
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one has a molecular weight of 262.27 g/mol, XLogP of -0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one is sourced from PubChem (CID 136599044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).