2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid

C12H15N5O2S — CID 62255768

IUPAC2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid
SMILESCC(CSc1ncnc2nc[nH]c12)(NC1CC1)C(=O)O
InChIInChI=1S/C12H15N5O2S/c1-12(11(18)19,17-7-2-3-7)4-20-10-8-9(14-5-13-8)15-6-16-10/h5-7,17H,2-4H2,1H3,(H,18,19)(H,13,14,15,16)
InChIKeyCDDXBWGKRWGAMA-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.04
Rot. Bonds6

About 2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid

2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid (PubChem CID 62255768) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid
PubChem CID62255768
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid
SMILESCC(CSc1ncnc2nc[nH]c12)(NC1CC1)C(=O)O
InChIInChI=1S/C12H15N5O2S/c1-12(11(18)19,17-7-2-3-7)4-20-10-8-9(14-5-13-8)15-6-16-10/h5-7,17H,2-4H2,1H3,(H,18,19)(H,13,14,15,16)
InChIKeyCDDXBWGKRWGAMA-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid (CID 62255768) is 2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid is CC(CSc1ncnc2nc[nH]c12)(NC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid?
The InChIKey is CDDXBWGKRWGAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-12(11(18)19,17-7-2-3-7)4-20-10-8-9(14-5-13-8)15-6-16-10/h5-7,17H,2-4H2,1H3,(H,18,19)(H,13,14,15,16).
What are the key properties of 2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid?
2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid has a molecular weight of 293.35 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid is sourced from PubChem (CID 62255768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).