2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one

C12H15N5O3 — CID 135976849

IUPAC2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2C=CC(CO)C(O)C2)c(=O)[nH]1
InChIInChI=1S/C12H15N5O3/c13-12-15-10-9(11(20)16-12)14-5-17(10)7-2-1-6(4-18)8(19)3-7/h1-2,5-8,18-19H,3-4H2,(H3,13,15,16,20)
InChIKeyZCDHANGQWNPRKP-UHFFFAOYSA-N
MW277.28 g/mol
LogP-0.83
Rot. Bonds2

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

2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one (PubChem CID 135976849) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
PubChem CID135976849
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2C=CC(CO)C(O)C2)c(=O)[nH]1
InChIInChI=1S/C12H15N5O3/c13-12-15-10-9(11(20)16-12)14-5-17(10)7-2-1-6(4-18)8(19)3-7/h1-2,5-8,18-19H,3-4H2,(H3,13,15,16,20)
InChIKeyZCDHANGQWNPRKP-UHFFFAOYSA-N
XLogP-0.83
TPSA130.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.83
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,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 136675494
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
[(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,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135442248
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
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-[(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-cyclohex-2-en-1-yl-1H-purin-6-one
CID 136682612
2-amino-9-[(1S,2S,3S,4S)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135845086

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one (CID 135976849) is 2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2C=CC(CO)C(O)C2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one?
The InChIKey is ZCDHANGQWNPRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c13-12-15-10-9(11(20)16-12)14-5-17(10)7-2-1-6(4-18)8(19)3-7/h1-2,5-8,18-19H,3-4H2,(H3,13,15,16,20).
What are the key properties of 2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one?
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one has a molecular weight of 277.28 g/mol, XLogP of -0.83, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one is sourced from PubChem (CID 135976849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).