(2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol

C12H18ClN3O5 — CID 165180191

IUPAC(2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCOc1cc(Cl)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H18ClN3O5/c1-2-20-9-3-8(13)15-12(16-9)14-6-5-21-7(4-17)11(19)10(6)18/h3,6-7,10-11,17-19H,2,4-5H2,1H3,(H,14,15,16)/t6-,7+,10+,11-/m0/s1
InChIKeyDJTYGVWNKZFAQD-HJGGDWJDSA-N
MW319.75 g/mol
LogP-0.58
Rot. Bonds5

About (2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol

(2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 165180191) has the molecular formula C12H18ClN3O5 and a molecular weight of 319.75 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID165180191
Molecular FormulaC12H18ClN3O5
Molecular Weight319.75 g/mol
Exact Mass319.09
IUPAC Name(2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCOc1cc(Cl)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H18ClN3O5/c1-2-20-9-3-8(13)15-12(16-9)14-6-5-21-7(4-17)11(19)10(6)18/h3,6-7,10-11,17-19H,2,4-5H2,1H3,(H,14,15,16)/t6-,7+,10+,11-/m0/s1
InChIKeyDJTYGVWNKZFAQD-HJGGDWJDSA-N
XLogP-0.58
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-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 (2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 165180191) is (2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is CCOc1cc(Cl)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is DJTYGVWNKZFAQD-HJGGDWJDSA-N. The full InChI is InChI=1S/C12H18ClN3O5/c1-2-20-9-3-8(13)15-12(16-9)14-6-5-21-7(4-17)11(19)10(6)18/h3,6-7,10-11,17-19H,2,4-5H2,1H3,(H,14,15,16)/t6-,7+,10+,11-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 319.75 g/mol, XLogP of -0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 165180191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).