2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one

C13H15N5O3 — CID 138678517

IUPAC2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
SMILESC#C[C@]1(CO)C[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIInChI=1S/C13H15N5O3/c1-2-13(5-19)4-7(3-8(13)20)18-6-15-9-10(18)16-12(14)17-11(9)21/h1,6-8,19-20H,3-5H2,(H3,14,16,17,21)/t7-,8-,13+/m0/s1
InChIKeyQDGFOSBZTHTUFW-UVPNAGLESA-N
MW289.30 g/mol
LogP-0.99
Rot. Bonds2

About 2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one

2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one (PubChem CID 138678517) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
PubChem CID138678517
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
SMILESC#C[C@]1(CO)C[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIInChI=1S/C13H15N5O3/c1-2-13(5-19)4-7(3-8(13)20)18-6-15-9-10(18)16-12(14)17-11(9)21/h1,6-8,19-20H,3-5H2,(H3,14,16,17,21)/t7-,8-,13+/m0/s1
InChIKeyQDGFOSBZTHTUFW-UVPNAGLESA-N
XLogP-0.99
TPSA130.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one (CID 138678517) is 2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one is C#C[C@]1(CO)C[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O.
What is the InChIKey of 2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one?
The InChIKey is QDGFOSBZTHTUFW-UVPNAGLESA-N. The full InChI is InChI=1S/C13H15N5O3/c1-2-13(5-19)4-7(3-8(13)20)18-6-15-9-10(18)16-12(14)17-11(9)21/h1,6-8,19-20H,3-5H2,(H3,14,16,17,21)/t7-,8-,13+/m0/s1.
What are the key properties of 2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one?
2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one has a molecular weight of 289.30 g/mol, XLogP of -0.99, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,3S,4S)-3-ethynyl-4-hydroxy-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one is sourced from PubChem (CID 138678517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).