2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one

C17H19N5O4 — CID 150393970

IUPAC2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one
SMILESNc1ncc2c(n1)n([C@@H]1O[C@H](CO)C[C@H]1O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C17H19N5O4/c18-16-19-7-12-14(20-16)22(15-13(24)6-11(9-23)26-15)17(25)21(12)8-10-4-2-1-3-5-10/h1-5,7,11,13,15,23-24H,6,8-9H2,(H2,18,19,20)/t11-,13+,15+/m0/s1
InChIKeyHCHKFRNKOBOQES-NJZAAPMLSA-N
MW357.37 g/mol
LogP-0.14
Rot. Bonds4

About 2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one

2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one (PubChem CID 150393970) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one.

Molecular Properties

Compound Name2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one
PubChem CID150393970
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one
SMILESNc1ncc2c(n1)n([C@@H]1O[C@H](CO)C[C@H]1O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C17H19N5O4/c18-16-19-7-12-14(20-16)22(15-13(24)6-11(9-23)26-15)17(25)21(12)8-10-4-2-1-3-5-10/h1-5,7,11,13,15,23-24H,6,8-9H2,(H2,18,19,20)/t11-,13+,15+/m0/s1
InChIKeyHCHKFRNKOBOQES-NJZAAPMLSA-N
XLogP-0.14
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one?
The IUPAC name of 2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one (CID 150393970) is 2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one.
What is the SMILES notation for 2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one?
The canonical SMILES for 2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one is Nc1ncc2c(n1)n([C@@H]1O[C@H](CO)C[C@H]1O)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one?
The InChIKey is HCHKFRNKOBOQES-NJZAAPMLSA-N. The full InChI is InChI=1S/C17H19N5O4/c18-16-19-7-12-14(20-16)22(15-13(24)6-11(9-23)26-15)17(25)21(12)8-10-4-2-1-3-5-10/h1-5,7,11,13,15,23-24H,6,8-9H2,(H2,18,19,20)/t11-,13+,15+/m0/s1.
What are the key properties of 2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one?
2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one has a molecular weight of 357.37 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-benzyl-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one is sourced from PubChem (CID 150393970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).