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

C18H19N5O2 — CID 135436161

IUPAC2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C=C[C@](CO)(Cc3ccccc3)C2)c(=O)[nH]1
InChIInChI=1S/C18H19N5O2/c19-17-21-15-14(16(25)22-17)20-11-23(15)13-6-7-18(9-13,10-24)8-12-4-2-1-3-5-12/h1-7,11,13,24H,8-10H2,(H3,19,21,22,25)/t13-,18-/m0/s1
InChIKeyUDDXRQDNCBPPIA-UGSOOPFHSA-N
MW337.38 g/mol
LogP1.42
Rot. Bonds4

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

2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one (PubChem CID 135436161) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
PubChem CID135436161
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C=C[C@](CO)(Cc3ccccc3)C2)c(=O)[nH]1
InChIInChI=1S/C18H19N5O2/c19-17-21-15-14(16(25)22-17)20-11-23(15)13-6-7-18(9-13,10-24)8-12-4-2-1-3-5-12/h1-7,11,13,24H,8-10H2,(H3,19,21,22,25)/t13-,18-/m0/s1
InChIKeyUDDXRQDNCBPPIA-UGSOOPFHSA-N
XLogP1.42
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.42
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-[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
2-amino-9-[(1R,2R,4R,5R)-6-benzyl-4-(hydroxymethyl)-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one
CID 155885502
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one
CID 135981637
2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 136675494
2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one
CID 136682612
2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135966920
2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 169190541
2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135456714
2-amino-9-[(4R,6R)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 169201565
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one (CID 135436161) is 2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C=C[C@](CO)(Cc3ccccc3)C2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one?
The InChIKey is UDDXRQDNCBPPIA-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H19N5O2/c19-17-21-15-14(16(25)22-17)20-11-23(15)13-6-7-18(9-13,10-24)8-12-4-2-1-3-5-12/h1-7,11,13,24H,8-10H2,(H3,19,21,22,25)/t13-,18-/m0/s1.
What are the key properties of 2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one?
2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one has a molecular weight of 337.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one is sourced from PubChem (CID 135436161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).