(2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid

C8H11N3O4S — CID 39733612

IUPAC(2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C8H11N3O4S/c9-5(7(13)14)3-16-2-4-1-10-8(15)11-6(4)12/h1,5H,2-3,9H2,(H,13,14)(H2,10,11,12,15)/t5-/m0/s1
InChIKeyXNTUPWCJHYZSCX-YFKPBYRVSA-N
MW245.26 g/mol
LogP-1.29
Rot. Bonds5

About (2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid

(2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid (PubChem CID 39733612) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is (2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid
PubChem CID39733612
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name(2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C8H11N3O4S/c9-5(7(13)14)3-16-2-4-1-10-8(15)11-6(4)12/h1,5H,2-3,9H2,(H,13,14)(H2,10,11,12,15)/t5-/m0/s1
InChIKeyXNTUPWCJHYZSCX-YFKPBYRVSA-N
XLogP-1.29
TPSA129.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid (CID 39733612) is (2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid is N[C@@H](CSCc1c[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is XNTUPWCJHYZSCX-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11N3O4S/c9-5(7(13)14)3-16-2-4-1-10-8(15)11-6(4)12/h1,5H,2-3,9H2,(H,13,14)(H2,10,11,12,15)/t5-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 245.26 g/mol, XLogP of -1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 39733612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).