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

C13H16ClN5O3S — CID 58571128

IUPAC(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(-c2cncs2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C13H16ClN5O3S/c14-11-8(7-2-16-4-23-7)12(19-13(15)18-11)17-6-1-5(3-20)9(21)10(6)22/h2,4-6,9-10,20-22H,1,3H2,(H3,15,17,18,19)/t5-,6-,9-,10+/m1/s1
InChIKeyZCRPGJFUSUXTBL-QLSQZMLOSA-N
MW357.82 g/mol
LogP0.35
Rot. Bonds4

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

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58571128) has the molecular formula C13H16ClN5O3S and a molecular weight of 357.82 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58571128
Molecular FormulaC13H16ClN5O3S
Molecular Weight357.82 g/mol
Exact Mass357.07
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(-c2cncs2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C13H16ClN5O3S/c14-11-8(7-2-16-4-23-7)12(19-13(15)18-11)17-6-1-5(3-20)9(21)10(6)22/h2,4-6,9-10,20-22H,1,3H2,(H3,15,17,18,19)/t5-,6-,9-,10+/m1/s1
InChIKeyZCRPGJFUSUXTBL-QLSQZMLOSA-N
XLogP0.35
TPSA137.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58571128) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)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-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(-c2cncs2)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-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is ZCRPGJFUSUXTBL-QLSQZMLOSA-N. The full InChI is InChI=1S/C13H16ClN5O3S/c14-11-8(7-2-16-4-23-7)12(19-13(15)18-11)17-6-1-5(3-20)9(21)10(6)22/h2,4-6,9-10,20-22H,1,3H2,(H3,15,17,18,19)/t5-,6-,9-,10+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 357.82 g/mol, XLogP of 0.35, 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-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58571128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).