2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol

C11H16ClN5O4 — CID 87322060

IUPAC2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESCNc1nc(Cl)nc2nc[nH]c12.OC[C@H]1OC[C@H](O)[C@@H]1O
InChIInChI=1S/C6H6ClN5.C5H10O4/c1-8-4-3-5(10-2-9-3)12-6(7)11-4;6-1-4-5(8)3(7)2-9-4/h2H,1H3,(H2,8,9,10,11,12);3-8H,1-2H2/t;3-,4+,5-/m.0/s1
InChIKeyBLXIVJAABBEJNI-HEEXEHOYSA-N
MW317.73 g/mol
LogP-0.85
Rot. Bonds2

About 2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol

2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 87322060) has the molecular formula C11H16ClN5O4 and a molecular weight of 317.73 g/mol. Its IUPAC name is 2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID87322060
Molecular FormulaC11H16ClN5O4
Molecular Weight317.73 g/mol
Exact Mass317.09
IUPAC Name2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESCNc1nc(Cl)nc2nc[nH]c12.OC[C@H]1OC[C@H](O)[C@@H]1O
InChIInChI=1S/C6H6ClN5.C5H10O4/c1-8-4-3-5(10-2-9-3)12-6(7)11-4;6-1-4-5(8)3(7)2-9-4/h2H,1H3,(H2,8,9,10,11,12);3-8H,1-2H2/t;3-,4+,5-/m.0/s1
InChIKeyBLXIVJAABBEJNI-HEEXEHOYSA-N
XLogP-0.85
TPSA136.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol 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-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol (CID 87322060) is 2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol is CNc1nc(Cl)nc2nc[nH]c12.OC[C@H]1OC[C@H](O)[C@@H]1O.
What is the InChIKey of 2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BLXIVJAABBEJNI-HEEXEHOYSA-N. The full InChI is InChI=1S/C6H6ClN5.C5H10O4/c1-8-4-3-5(10-2-9-3)12-6(7)11-4;6-1-4-5(8)3(7)2-9-4/h2H,1H3,(H2,8,9,10,11,12);3-8H,1-2H2/t;3-,4+,5-/m.0/s1.
What are the key properties of 2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol?
2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 317.73 g/mol, XLogP of -0.85, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-7H-purin-6-amine;(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 87322060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).