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

C13H17N5O3 — CID 136627844

IUPAC9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one
SMILESC=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(NC)nc21
InChIInChI=1S/C13H17N5O3/c1-6-7(4-19)9(20)3-8(6)18-5-15-10-11(18)16-13(14-2)17-12(10)21/h5,7-9,19-20H,1,3-4H2,2H3,(H2,14,16,17,21)/t7-,8-,9-/m0/s1
InChIKeyUWSKEGUTOTUAPJ-CIUDSAMLSA-N
MW291.31 g/mol
LogP-0.37
Rot. Bonds3

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

9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one (PubChem CID 136627844) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one
PubChem CID136627844
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one
SMILESC=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(NC)nc21
InChIInChI=1S/C13H17N5O3/c1-6-7(4-19)9(20)3-8(6)18-5-15-10-11(18)16-13(14-2)17-12(10)21/h5,7-9,19-20H,1,3-4H2,2H3,(H2,14,16,17,21)/t7-,8-,9-/m0/s1
InChIKeyUWSKEGUTOTUAPJ-CIUDSAMLSA-N
XLogP-0.37
TPSA116.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylideneamino)-1H-purin-6-one
CID 137160205
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate;hydrochloride
CID 136623180
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-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 136599044
2-amino-9-[(3R,4S)-3-(hydroxymethyl)-4-methyl-2-methylidenecyclopentyl]-1H-purin-6-one
CID 163868604
2-amino-9-[(1S,3R,4S)-4-[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-[[[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl]-dimethylsilyl]oxy-dimethylsilyl]-2-methylidenecyclopentyl]methoxy-dimethylsilyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;2-amino-9-[(1S,3R,4S)-4-[[[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl]-dimethylsilyl]oxy-dimethylsilyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;methane
CID 160536909
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite
CID 137160203
2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one
CID 136950687

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one?
The IUPAC name of 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one (CID 136627844) is 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one?
The canonical SMILES for 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one is C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(NC)nc21.
What is the InChIKey of 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one?
The InChIKey is UWSKEGUTOTUAPJ-CIUDSAMLSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-6-7(4-19)9(20)3-8(6)18-5-15-10-11(18)16-13(14-2)17-12(10)21/h5,7-9,19-20H,1,3-4H2,2H3,(H2,14,16,17,21)/t7-,8-,9-/m0/s1.
What are the key properties of 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one?
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one has a molecular weight of 291.31 g/mol, XLogP of -0.37, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-2-(methylamino)-1H-purin-6-one is sourced from PubChem (CID 136627844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).