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

C12H18ClN3O3 — CID 87159809

IUPAC(1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(Cl)c(C)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C12H18ClN3O3/c1-5-11(13)14-6(2)15-12(5)16-8-3-7(4-17)9(18)10(8)19/h7-10,17-19H,3-4H2,1-2H3,(H,14,15,16)/t7-,8-,9-,10+/m1/s1
InChIKeyNXLUBYFDADKZTF-KYXWUPHJSA-N
MW287.75 g/mol
LogP0.26
Rot. Bonds3

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

(1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 87159809) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID87159809
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name(1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(Cl)c(C)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C12H18ClN3O3/c1-5-11(13)14-6(2)15-12(5)16-8-3-7(4-17)9(18)10(8)19/h7-10,17-19H,3-4H2,1-2H3,(H,14,15,16)/t7-,8-,9-,10+/m1/s1
InChIKeyNXLUBYFDADKZTF-KYXWUPHJSA-N
XLogP0.26
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-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-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 87159809) is (1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(Cl)c(C)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is NXLUBYFDADKZTF-KYXWUPHJSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-5-11(13)14-6(2)15-12(5)16-8-3-7(4-17)9(18)10(8)19/h7-10,17-19H,3-4H2,1-2H3,(H,14,15,16)/t7-,8-,9-,10+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 287.75 g/mol, XLogP of 0.26, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 87159809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).