(2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate

C14H11N4O2S2- — CID 2216920

IUPAC(2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate
SMILESCSc1nc(N)nc(S[C@H](C(=O)[O-])c2ccccc2)c1C#N
InChIInChI=1S/C14H12N4O2S2/c1-21-11-9(7-15)12(18-14(16)17-11)22-10(13(19)20)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,19,20)(H2,16,17,18)/p-1/t10-/m0/s1
InChIKeyVBPMSIIUVIYRTF-JTQLQIEISA-M
MW331.40 g/mol
LogP1.24
Rot. Bonds5

About (2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate

(2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate (PubChem CID 2216920) has the molecular formula C14H11N4O2S2- and a molecular weight of 331.40 g/mol. Its IUPAC name is (2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate.

Molecular Properties

Compound Name(2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate
PubChem CID2216920
Molecular FormulaC14H11N4O2S2-
Molecular Weight331.40 g/mol
Exact Mass331.03
IUPAC Name(2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate
SMILESCSc1nc(N)nc(S[C@H](C(=O)[O-])c2ccccc2)c1C#N
InChIInChI=1S/C14H12N4O2S2/c1-21-11-9(7-15)12(18-14(16)17-11)22-10(13(19)20)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,19,20)(H2,16,17,18)/p-1/t10-/m0/s1
InChIKeyVBPMSIIUVIYRTF-JTQLQIEISA-M
XLogP1.24
TPSA115.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate 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 (2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate?
The IUPAC name of (2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate (CID 2216920) is (2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate.
What is the SMILES notation for (2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate?
The canonical SMILES for (2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate is CSc1nc(N)nc(S[C@H](C(=O)[O-])c2ccccc2)c1C#N.
What is the InChIKey of (2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate?
The InChIKey is VBPMSIIUVIYRTF-JTQLQIEISA-M. The full InChI is InChI=1S/C14H12N4O2S2/c1-21-11-9(7-15)12(18-14(16)17-11)22-10(13(19)20)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,19,20)(H2,16,17,18)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate?
(2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate has a molecular weight of 331.40 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate is sourced from PubChem (CID 2216920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).