9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one

C14H19N5O2 — CID 136803292

IUPAC9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@@H]3CCC[C@]3(CO)C2)c(=O)[nH]1
InChIInChI=1S/C14H19N5O2/c15-13-17-11-10(12(21)18-13)16-7-19(11)9-4-8-2-1-3-14(8,5-9)6-20/h7-9,20H,1-6H2,(H3,15,17,18,21)/t8-,9-,14+/m0/s1
InChIKeyJWQOHOZYUJENIP-UINNMSKDSA-N
MW289.34 g/mol
LogP0.82
Rot. Bonds2

About 9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one

9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one (PubChem CID 136803292) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one
PubChem CID136803292
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@@H]3CCC[C@]3(CO)C2)c(=O)[nH]1
InChIInChI=1S/C14H19N5O2/c15-13-17-11-10(12(21)18-13)16-7-19(11)9-4-8-2-1-3-14(8,5-9)6-20/h7-9,20H,1-6H2,(H3,15,17,18,21)/t8-,9-,14+/m0/s1
InChIKeyJWQOHOZYUJENIP-UINNMSKDSA-N
XLogP0.82
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135456714
5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 137100612
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135966920
2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one
CID 136916128
2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate
CID 135548411
2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one
CID 135981637
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 136675494

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one?
The IUPAC name of 9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one (CID 136803292) is 9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one.
What is the SMILES notation for 9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one?
The canonical SMILES for 9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C[C@@H]3CCC[C@]3(CO)C2)c(=O)[nH]1.
What is the InChIKey of 9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one?
The InChIKey is JWQOHOZYUJENIP-UINNMSKDSA-N. The full InChI is InChI=1S/C14H19N5O2/c15-13-17-11-10(12(21)18-13)16-7-19(11)9-4-8-2-1-3-14(8,5-9)6-20/h7-9,20H,1-6H2,(H3,15,17,18,21)/t8-,9-,14+/m0/s1.
What are the key properties of 9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one?
9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one has a molecular weight of 289.34 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one is sourced from PubChem (CID 136803292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).