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'}

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Related Compounds

[4-(2-amino-6-cyclopropylimino-4,5-dihydro-1H-purin-9-yl)cyclopent-2-en-1-yl]methanol
CID 164156423
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-5,6-dihydropurin-9-yl]cyclopent-2-en-1-yl]methanol
CID 9882405
2-Amino-9-((1r,4s)-4-(hydroxymethyl)cyclopent-2-enyl)-4,9-dihydro-1h-purin-6(5h)-one
CID 76847725
(4S,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one
CID 99905772
(4S,5S)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one
CID 99905774
(4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one
CID 99905775
(4R,5S)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one
CID 99905777
9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one
CID 137699355

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).