9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one

C11H13N5O2 — CID 171037029

IUPAC9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one
SMILES[H]/N=C1/N=C2C(N=CN2C2C=CC(CO)C2)C(=O)N1
InChIInChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-8,17H,3-4H2,(H2,12,15,18)
InChIKeyIONRSIBZMFQIFO-UHFFFAOYSA-N
MW247.26 g/mol
LogP-0.90
Rot. Bonds2

About 9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one

9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one (PubChem CID 171037029) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one.

Molecular Properties

Compound Name9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one
PubChem CID171037029
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one
SMILES[H]/N=C1/N=C2C(N=CN2C2C=CC(CO)C2)C(=O)N1
InChIInChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-8,17H,3-4H2,(H2,12,15,18)
InChIKeyIONRSIBZMFQIFO-UHFFFAOYSA-N
XLogP-0.90
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one?
The IUPAC name of 9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one (CID 171037029) is 9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one.
What is the SMILES notation for 9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one?
The canonical SMILES for 9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one is [H]/N=C1/N=C2C(N=CN2C2C=CC(CO)C2)C(=O)N1.
What is the InChIKey of 9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one?
The InChIKey is IONRSIBZMFQIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-8,17H,3-4H2,(H2,12,15,18).
What are the key properties of 9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one?
9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one has a molecular weight of 247.26 g/mol, XLogP of -0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one is sourced from PubChem (CID 171037029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).