(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C19H21ClN4O5S — CID 46176089

IUPAC(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCS(=O)(=O)c1ccccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21ClN4O5S/c1-30(28,29)14-5-3-2-4-10(14)6-7-12-17(20)23-19(21)24-18(12)22-13-8-11(9-25)15(26)16(13)27/h2-5,11,13,15-16,25-27H,8-9H2,1H3,(H3,21,22,23,24)/t11-,13-,15-,16+/m1/s1
InChIKeyPIDKTVIDBWITNI-CUBALJKWSA-N
MW452.92 g/mol
LogP0.03
Rot. Bonds4

About (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46176089) has the molecular formula C19H21ClN4O5S and a molecular weight of 452.92 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID46176089
Molecular FormulaC19H21ClN4O5S
Molecular Weight452.92 g/mol
Exact Mass452.09
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCS(=O)(=O)c1ccccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21ClN4O5S/c1-30(28,29)14-5-3-2-4-10(14)6-7-12-17(20)23-19(21)24-18(12)22-13-8-11(9-25)15(26)16(13)27/h2-5,11,13,15-16,25-27H,8-9H2,1H3,(H3,21,22,23,24)/t11-,13-,15-,16+/m1/s1
InChIKeyPIDKTVIDBWITNI-CUBALJKWSA-N
XLogP0.03
TPSA158.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-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 (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46176089) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CS(=O)(=O)c1ccccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is PIDKTVIDBWITNI-CUBALJKWSA-N. The full InChI is InChI=1S/C19H21ClN4O5S/c1-30(28,29)14-5-3-2-4-10(14)6-7-12-17(20)23-19(21)24-18(12)22-13-8-11(9-25)15(26)16(13)27/h2-5,11,13,15-16,25-27H,8-9H2,1H3,(H3,21,22,23,24)/t11-,13-,15-,16+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 452.92 g/mol, XLogP of 0.03, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46176089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).