2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid

C12H15N5O2S — CID 63919657

IUPAC2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid
SMILESCNC(CSc1ncnc2nc[nH]c12)(C(=O)O)C1CC1
InChIInChI=1S/C12H15N5O2S/c1-13-12(11(18)19,7-2-3-7)4-20-10-8-9(15-5-14-8)16-6-17-10/h5-7,13H,2-4H2,1H3,(H,18,19)(H,14,15,16,17)
InChIKeyFVJIZJGKSCMYMU-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.90
Rot. Bonds6

About 2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid

2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid (PubChem CID 63919657) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid
PubChem CID63919657
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid
SMILESCNC(CSc1ncnc2nc[nH]c12)(C(=O)O)C1CC1
InChIInChI=1S/C12H15N5O2S/c1-13-12(11(18)19,7-2-3-7)4-20-10-8-9(15-5-14-8)16-6-17-10/h5-7,13H,2-4H2,1H3,(H,18,19)(H,14,15,16,17)
InChIKeyFVJIZJGKSCMYMU-UHFFFAOYSA-N
XLogP0.90
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic 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 2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid (CID 63919657) is 2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid is CNC(CSc1ncnc2nc[nH]c12)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid?
The InChIKey is FVJIZJGKSCMYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-13-12(11(18)19,7-2-3-7)4-20-10-8-9(15-5-14-8)16-6-17-10/h5-7,13H,2-4H2,1H3,(H,18,19)(H,14,15,16,17).
What are the key properties of 2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid?
2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid has a molecular weight of 293.35 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid is sourced from PubChem (CID 63919657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).