2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C12H13N5O4 — CID 135422917

IUPAC2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIInChI=1S/C12H13N5O4/c1-2-12(4-18)6(19)3-7(21-12)17-5-14-8-9(17)15-11(13)16-10(8)20/h1,5-7,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7+,12+/m0/s1
InChIKeyMPCMLKLBMSFTTJ-QRPMWFLTSA-N
MW291.27 g/mol
LogP-1.65
Rot. Bonds2

About 2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135422917) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135422917
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIInChI=1S/C12H13N5O4/c1-2-12(4-18)6(19)3-7(21-12)17-5-14-8-9(17)15-11(13)16-10(8)20/h1,5-7,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7+,12+/m0/s1
InChIKeyMPCMLKLBMSFTTJ-QRPMWFLTSA-N
XLogP-1.65
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-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 2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135422917) is 2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is C#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is MPCMLKLBMSFTTJ-QRPMWFLTSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-2-12(4-18)6(19)3-7(21-12)17-5-14-8-9(17)15-11(13)16-10(8)20/h1,5-7,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7+,12+/m0/s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 291.27 g/mol, XLogP of -1.65, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135422917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).