(2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol

C11H16ClN3O3 — CID 87159853

IUPAC(2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol
SMILESCc1nc(Cl)c(C)c(N[C@H]2C[C@H](O)[C@@H](CO)O2)n1
InChIInChI=1S/C11H16ClN3O3/c1-5-10(12)13-6(2)14-11(5)15-9-3-7(17)8(4-16)18-9/h7-9,16-17H,3-4H2,1-2H3,(H,13,14,15)/t7-,8+,9+/m0/s1
InChIKeyPRTGDLXHOHDQQU-DJLDLDEBSA-N
MW273.72 g/mol
LogP0.63
Rot. Bonds3

About (2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 87159853) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is (2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID87159853
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC Name(2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol
SMILESCc1nc(Cl)c(C)c(N[C@H]2C[C@H](O)[C@@H](CO)O2)n1
InChIInChI=1S/C11H16ClN3O3/c1-5-10(12)13-6(2)14-11(5)15-9-3-7(17)8(4-16)18-9/h7-9,16-17H,3-4H2,1-2H3,(H,13,14,15)/t7-,8+,9+/m0/s1
InChIKeyPRTGDLXHOHDQQU-DJLDLDEBSA-N
XLogP0.63
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol (CID 87159853) is (2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol is Cc1nc(Cl)c(C)c(N[C@H]2C[C@H](O)[C@@H](CO)O2)n1.
What is the InChIKey of (2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is PRTGDLXHOHDQQU-DJLDLDEBSA-N. The full InChI is InChI=1S/C11H16ClN3O3/c1-5-10(12)13-6(2)14-11(5)15-9-3-7(17)8(4-16)18-9/h7-9,16-17H,3-4H2,1-2H3,(H,13,14,15)/t7-,8+,9+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 273.72 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 87159853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).