(2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid

C9H14N4O2S — CID 151757918

IUPAC(2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid
SMILESCc1ncc(CSC[C@H](N)C(=O)O)c(N)n1
InChIInChI=1S/C9H14N4O2S/c1-5-12-2-6(8(11)13-5)3-16-4-7(10)9(14)15/h2,7H,3-4,10H2,1H3,(H,14,15)(H2,11,12,13)/t7-/m0/s1
InChIKeyRPXYBNZNARCBRV-ZETCQYMHSA-N
MW242.30 g/mol
LogP0.01
Rot. Bonds5

About (2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid

(2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid (PubChem CID 151757918) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is (2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid
PubChem CID151757918
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name(2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid
SMILESCc1ncc(CSC[C@H](N)C(=O)O)c(N)n1
InChIInChI=1S/C9H14N4O2S/c1-5-12-2-6(8(11)13-5)3-16-4-7(10)9(14)15/h2,7H,3-4,10H2,1H3,(H,14,15)(H2,11,12,13)/t7-/m0/s1
InChIKeyRPXYBNZNARCBRV-ZETCQYMHSA-N
XLogP0.01
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid (CID 151757918) is (2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid is Cc1ncc(CSC[C@H](N)C(=O)O)c(N)n1.
What is the InChIKey of (2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is RPXYBNZNARCBRV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-5-12-2-6(8(11)13-5)3-16-4-7(10)9(14)15/h2,7H,3-4,10H2,1H3,(H,14,15)(H2,11,12,13)/t7-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 242.30 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 151757918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).