(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol

C12H16ClN5O4 — CID 140564650

IUPAC(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@]1(CO)[C@@H](CO)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C12H16ClN5O4/c1-12(3-20)5(2-19)22-10(7(12)21)18-4-15-6-8(14)16-11(13)17-9(6)18/h4-5,7,10,19-21H,2-3H2,1H3,(H2,14,16,17)/t5-,7+,10-,12+/m1/s1
InChIKeyAETVBMCEFLVIMG-HIIXZRBRSA-N
MW329.74 g/mol
LogP-0.69
Rot. Bonds3

About (2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol

(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 140564650) has the molecular formula C12H16ClN5O4 and a molecular weight of 329.74 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID140564650
Molecular FormulaC12H16ClN5O4
Molecular Weight329.74 g/mol
Exact Mass329.09
IUPAC Name(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@]1(CO)[C@@H](CO)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C12H16ClN5O4/c1-12(3-20)5(2-19)22-10(7(12)21)18-4-15-6-8(14)16-11(13)17-9(6)18/h4-5,7,10,19-21H,2-3H2,1H3,(H2,14,16,17)/t5-,7+,10-,12+/m1/s1
InChIKeyAETVBMCEFLVIMG-HIIXZRBRSA-N
XLogP-0.69
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-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

[(2S,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 134348928
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
[(2S,3R,4S,5R)-5-(2-chloro-6-methoxypurin-9-yl)-4-fluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 134348921
(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-ol
CID 88559441
(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 89189091
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 86627780

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol (CID 140564650) is (2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol is C[C@]1(CO)[C@@H](CO)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is AETVBMCEFLVIMG-HIIXZRBRSA-N. The full InChI is InChI=1S/C12H16ClN5O4/c1-12(3-20)5(2-19)22-10(7(12)21)18-4-15-6-8(14)16-11(13)17-9(6)18/h4-5,7,10,19-21H,2-3H2,1H3,(H2,14,16,17)/t5-,7+,10-,12+/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol?
(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 329.74 g/mol, XLogP of -0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 140564650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).