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

C20H24N6O7 — CID 58104966

IUPAC2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one
SMILESCC(COCn1c(N)nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N6O7/c1-11(12-4-2-3-5-13(12)26(30)31)8-32-10-25-19(29)17-18(23-20(25)21)24(9-22-17)16-6-14(28)15(7-27)33-16/h2-5,9,11,14-16,27-28H,6-8,10H2,1H3,(H2,21,23)/t11?,14-,15-,16-/m1/s1
InChIKeyWFLIBHVPKVNPNH-JERNAADCSA-N
MW460.45 g/mol
LogP0.50
Rot. Bonds8

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

2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one (PubChem CID 58104966) has the molecular formula C20H24N6O7 and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one
PubChem CID58104966
Molecular FormulaC20H24N6O7
Molecular Weight460.45 g/mol
Exact Mass460.17
IUPAC Name2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one
SMILESCC(COCn1c(N)nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N6O7/c1-11(12-4-2-3-5-13(12)26(30)31)8-32-10-25-19(29)17-18(23-20(25)21)24(9-22-17)16-6-14(28)15(7-27)33-16/h2-5,9,11,14-16,27-28H,6-8,10H2,1H3,(H2,21,23)/t11?,14-,15-,16-/m1/s1
InChIKeyWFLIBHVPKVNPNH-JERNAADCSA-N
XLogP0.50
TPSA180.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]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,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one (CID 58104966) is 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one is CC(COCn1c(N)nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c1=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one?
The InChIKey is WFLIBHVPKVNPNH-JERNAADCSA-N. The full InChI is InChI=1S/C20H24N6O7/c1-11(12-4-2-3-5-13(12)26(30)31)8-32-10-25-19(29)17-18(23-20(25)21)24(9-22-17)16-6-14(28)15(7-27)33-16/h2-5,9,11,14-16,27-28H,6-8,10H2,1H3,(H2,21,23)/t11?,14-,15-,16-/m1/s1.
What are the key properties of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one?
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one has a molecular weight of 460.45 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one is sourced from PubChem (CID 58104966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).