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

C11H13N5O2 — CID 54351803

IUPAC1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one
SMILESNn1cnc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c1=O
InChIInChI=1S/C11H13N5O2/c12-16-6-14-10-9(11(16)18)13-5-15(10)8-2-1-7(3-8)4-17/h1-2,5-8,17H,3-4,12H2/t7-,8+/m1/s1
InChIKeyUGHATPPZGKVJHK-SFYZADRCSA-N
MW247.26 g/mol
LogP-0.58
Rot. Bonds2

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

1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one (PubChem CID 54351803) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one.

Molecular Properties

Compound Name1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one
PubChem CID54351803
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one
SMILESNn1cnc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c1=O
InChIInChI=1S/C11H13N5O2/c12-16-6-14-10-9(11(16)18)13-5-15(10)8-2-1-7(3-8)4-17/h1-2,5-8,17H,3-4,12H2/t7-,8+/m1/s1
InChIKeyUGHATPPZGKVJHK-SFYZADRCSA-N
XLogP-0.58
TPSA98.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
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-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
[(1R,4S)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 10243640
2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purine-6-carboxylic acid
CID 156545301
2-[[2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]propane-1,3-diol
CID 19822751
[(1R,4S)-4-[2-amino-6-(dimethylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 18646989
[4-[2-amino-6-(dimethylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 19822746
[(1S,4R)-4-(6-propoxypurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 10731041
[4-(2-amino-6-methylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 19822707
[(1S,4R)-4-(2-amino-6-methylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 67797601
[(1S)-4-(2-amino-6-cyclobutylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 137385142
[(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol
CID 171382578
2-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]ethane-1,1-diol
CID 156545360

Frequently Asked Questions

What is the IUPAC name of 1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one?
The IUPAC name of 1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one (CID 54351803) is 1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one.
What is the SMILES notation for 1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one?
The canonical SMILES for 1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one is Nn1cnc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c1=O.
What is the InChIKey of 1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one?
The InChIKey is UGHATPPZGKVJHK-SFYZADRCSA-N. The full InChI is InChI=1S/C11H13N5O2/c12-16-6-14-10-9(11(16)18)13-5-15(10)8-2-1-7(3-8)4-17/h1-2,5-8,17H,3-4,12H2/t7-,8+/m1/s1.
What are the key properties of 1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one?
1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one has a molecular weight of 247.26 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-one is sourced from PubChem (CID 54351803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).