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

C14H17ClN4O3S — CID 58571043

IUPAC(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(-c2cccs2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C14H17ClN4O3S/c15-12-9(8-2-1-3-23-8)13(19-14(16)18-12)17-7-4-6(5-20)10(21)11(7)22/h1-3,6-7,10-11,20-22H,4-5H2,(H3,16,17,18,19)/t6-,7-,10-,11+/m1/s1
InChIKeyDFEKTYHCIBVPNV-CCXSFMJYSA-N
MW356.84 g/mol
LogP0.96
Rot. Bonds4

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

(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58571043) has the molecular formula C14H17ClN4O3S and a molecular weight of 356.84 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58571043
Molecular FormulaC14H17ClN4O3S
Molecular Weight356.84 g/mol
Exact Mass356.07
IUPAC Name(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(-c2cccs2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C14H17ClN4O3S/c15-12-9(8-2-1-3-23-8)13(19-14(16)18-12)17-7-4-6(5-20)10(21)11(7)22/h1-3,6-7,10-11,20-22H,4-5H2,(H3,16,17,18,19)/t6-,7-,10-,11+/m1/s1
InChIKeyDFEKTYHCIBVPNV-CCXSFMJYSA-N
XLogP0.96
TPSA124.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58571043) is (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(-c2cccs2)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-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is DFEKTYHCIBVPNV-CCXSFMJYSA-N. The full InChI is InChI=1S/C14H17ClN4O3S/c15-12-9(8-2-1-3-23-8)13(19-14(16)18-12)17-7-4-6(5-20)10(21)11(7)22/h1-3,6-7,10-11,20-22H,4-5H2,(H3,16,17,18,19)/t6-,7-,10-,11+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 356.84 g/mol, XLogP of 0.96, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58571043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).