2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid

C6H7N3O3S — CID 135403494

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESNc1cc(=O)[nH]c(SCC(=O)O)n1
InChIInChI=1S/C6H7N3O3S/c7-3-1-4(10)9-6(8-3)13-2-5(11)12/h1H,2H2,(H,11,12)(H3,7,8,9,10)
InChIKeyJIGSQJLRVOGEGH-UHFFFAOYSA-N
MW201.21 g/mol
LogP-0.47
Rot. Bonds3

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 135403494) has the molecular formula C6H7N3O3S and a molecular weight of 201.21 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID135403494
Molecular FormulaC6H7N3O3S
Molecular Weight201.21 g/mol
Exact Mass201.02
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESNc1cc(=O)[nH]c(SCC(=O)O)n1
InChIInChI=1S/C6H7N3O3S/c7-3-1-4(10)9-6(8-3)13-2-5(11)12/h1H,2H2,(H,11,12)(H3,7,8,9,10)
InChIKeyJIGSQJLRVOGEGH-UHFFFAOYSA-N
XLogP-0.47
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid (CID 135403494) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid is Nc1cc(=O)[nH]c(SCC(=O)O)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is JIGSQJLRVOGEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3S/c7-3-1-4(10)9-6(8-3)13-2-5(11)12/h1H,2H2,(H,11,12)(H3,7,8,9,10).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 201.21 g/mol, XLogP of -0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 135403494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).