3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid

C7H10N4O2S — CID 549214

IUPAC3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
SMILESNc1cc(N)nc(SCCC(=O)O)n1
InChIInChI=1S/C7H10N4O2S/c8-4-3-5(9)11-7(10-4)14-2-1-6(12)13/h3H,1-2H2,(H,12,13)(H4,8,9,10,11)
InChIKeySNSWUZLQZIBOIP-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.21
Rot. Bonds4

About 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid

3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 549214) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID549214
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Name3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
SMILESNc1cc(N)nc(SCCC(=O)O)n1
InChIInChI=1S/C7H10N4O2S/c8-4-3-5(9)11-7(10-4)14-2-1-6(12)13/h3H,1-2H2,(H,12,13)(H4,8,9,10,11)
InChIKeySNSWUZLQZIBOIP-UHFFFAOYSA-N
XLogP0.21
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid 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 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid (CID 549214) is 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid is Nc1cc(N)nc(SCCC(=O)O)n1.
What is the InChIKey of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is SNSWUZLQZIBOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c8-4-3-5(9)11-7(10-4)14-2-1-6(12)13/h3H,1-2H2,(H,12,13)(H4,8,9,10,11).
What are the key properties of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid?
3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 549214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).