(4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one

C11H15N5O2 — CID 99905775

IUPAC(4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one
SMILESNC1=N[C@@H]2[C@@H](N=CN2[C@H]2C=C[C@@H](CO)C2)C(=O)N1
InChIInChI=1S/C11H15N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-9,17H,3-4H2,(H3,12,14,15,18)/t6-,7+,8-,9+/m1/s1
InChIKeyKFTAVBNAZURMEF-XAVMHZPKSA-N
MW249.27 g/mol
LogP-1.59
Rot. Bonds2

About (4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one

(4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one (PubChem CID 99905775) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is (4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name(4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one
PubChem CID99905775
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name(4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one
SMILESNC1=N[C@@H]2[C@@H](N=CN2[C@H]2C=C[C@@H](CO)C2)C(=O)N1
InChIInChI=1S/C11H15N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-9,17H,3-4H2,(H3,12,14,15,18)/t6-,7+,8-,9+/m1/s1
InChIKeyKFTAVBNAZURMEF-XAVMHZPKSA-N
XLogP-1.59
TPSA103.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one?
The IUPAC name of (4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one (CID 99905775) is (4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for (4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for (4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one is NC1=N[C@@H]2[C@@H](N=CN2[C@H]2C=C[C@@H](CO)C2)C(=O)N1.
What is the InChIKey of (4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one?
The InChIKey is KFTAVBNAZURMEF-XAVMHZPKSA-N. The full InChI is InChI=1S/C11H15N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-9,17H,3-4H2,(H3,12,14,15,18)/t6-,7+,8-,9+/m1/s1.
What are the key properties of (4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one?
(4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one has a molecular weight of 249.27 g/mol, XLogP of -1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 99905775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).