(2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C16H15N7O4 — CID 86643433

IUPAC(2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cnc3c(On4nnc5ccccc54)ncnc32)C[C@@H]1O
InChIInChI=1S/C16H15N7O4/c24-6-12-11(25)5-13(26-12)22-8-19-14-15(22)17-7-18-16(14)27-23-10-4-2-1-3-9(10)20-21-23/h1-4,7-8,11-13,24-25H,5-6H2/t11-,12+,13+/m0/s1
InChIKeyJBBBRANUFARZMN-YNEHKIRRSA-N
MW369.34 g/mol
LogP0.05
Rot. Bonds4

About (2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 86643433) has the molecular formula C16H15N7O4 and a molecular weight of 369.34 g/mol. Its IUPAC name is (2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID86643433
Molecular FormulaC16H15N7O4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Name(2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cnc3c(On4nnc5ccccc54)ncnc32)C[C@@H]1O
InChIInChI=1S/C16H15N7O4/c24-6-12-11(25)5-13(26-12)22-8-19-14-15(22)17-7-18-16(14)27-23-10-4-2-1-3-9(10)20-21-23/h1-4,7-8,11-13,24-25H,5-6H2/t11-,12+,13+/m0/s1
InChIKeyJBBBRANUFARZMN-YNEHKIRRSA-N
XLogP0.05
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.34
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane
CID 159604733
(2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 135306153
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol
CID 101260381
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10902839
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10494771
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 86643433) is (2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1O[C@@H](n2cnc3c(On4nnc5ccccc54)ncnc32)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is JBBBRANUFARZMN-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H15N7O4/c24-6-12-11(25)5-13(26-12)22-8-19-14-15(22)17-7-18-16(14)27-23-10-4-2-1-3-9(10)20-21-23/h1-4,7-8,11-13,24-25H,5-6H2/t11-,12+,13+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 369.34 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 86643433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).