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

C16H17N5O4 — CID 135415619

IUPAC2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C16H17N5O4/c22-7-11-10(23)6-12(25-11)21-8-17-13-14(21)19-16(20-15(13)24)18-9-4-2-1-3-5-9/h1-5,8,10-12,22-23H,6-7H2,(H2,18,19,20,24)/t10-,11+,12+/m0/s1
InChIKeyWGYVNLWYYLACQQ-QJPTWQEYSA-N
MW343.34 g/mol
LogP0.50
Rot. Bonds4

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

2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135415619) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135415619
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C16H17N5O4/c22-7-11-10(23)6-12(25-11)21-8-17-13-14(21)19-16(20-15(13)24)18-9-4-2-1-3-5-9/h1-5,8,10-12,22-23H,6-7H2,(H2,18,19,20,24)/t10-,11+,12+/m0/s1
InChIKeyWGYVNLWYYLACQQ-QJPTWQEYSA-N
XLogP0.50
TPSA125.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-anilino-9-[(2R,4S,5R)-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-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135415619) is 2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is WGYVNLWYYLACQQ-QJPTWQEYSA-N. The full InChI is InChI=1S/C16H17N5O4/c22-7-11-10(23)6-12(25-11)21-8-17-13-14(21)19-16(20-15(13)24)18-9-4-2-1-3-5-9/h1-5,8,10-12,22-23H,6-7H2,(H2,18,19,20,24)/t10-,11+,12+/m0/s1.
What are the key properties of 2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 343.34 g/mol, XLogP of 0.50, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135415619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).