2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one

C13H17N5O3 — CID 136675494

IUPAC2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C=C[C@H](CO)[C@H](CO)C2)c(=O)[nH]1
InChIInChI=1S/C13H17N5O3/c14-13-16-11-10(12(21)17-13)15-6-18(11)9-2-1-7(4-19)8(3-9)5-20/h1-2,6-9,19-20H,3-5H2,(H3,14,16,17,21)/t7-,8+,9+/m1/s1
InChIKeyVXHAFMSUUADNKB-VGMNWLOBSA-N
MW291.31 g/mol
LogP-0.58
Rot. Bonds3

About 2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one

2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one (PubChem CID 136675494) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
PubChem CID136675494
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C=C[C@H](CO)[C@H](CO)C2)c(=O)[nH]1
InChIInChI=1S/C13H17N5O3/c14-13-16-11-10(12(21)17-13)15-6-18(11)9-2-1-7(4-19)8(3-9)5-20/h1-2,6-9,19-20H,3-5H2,(H3,14,16,17,21)/t7-,8+,9+/m1/s1
InChIKeyVXHAFMSUUADNKB-VGMNWLOBSA-N
XLogP-0.58
TPSA130.05 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 ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135442248
[(1R,4S,6S)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
CID 137350162
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[(1S,2S,3S,4S)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135845086
2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
CID 173009169
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135547095
2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one
CID 136682612
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
[(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate
CID 135528120

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one (CID 136675494) is 2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C=C[C@H](CO)[C@H](CO)C2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one?
The InChIKey is VXHAFMSUUADNKB-VGMNWLOBSA-N. The full InChI is InChI=1S/C13H17N5O3/c14-13-16-11-10(12(21)17-13)15-6-18(11)9-2-1-7(4-19)8(3-9)5-20/h1-2,6-9,19-20H,3-5H2,(H3,14,16,17,21)/t7-,8+,9+/m1/s1.
What are the key properties of 2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one?
2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one has a molecular weight of 291.31 g/mol, XLogP of -0.58, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one is sourced from PubChem (CID 136675494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).