2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

C7H9N3O3S — CID 142736035

IUPAC2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCn1c(=S)[nH]c(N)c(CC(=O)O)c1=O
InChIInChI=1S/C7H9N3O3S/c1-10-6(13)3(2-4(11)12)5(8)9-7(10)14/h2,8H2,1H3,(H,9,14)(H,11,12)
InChIKeySNRYTJAYZQLXKB-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.35
Rot. Bonds2

About 2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 142736035) has the molecular formula C7H9N3O3S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID142736035
Molecular FormulaC7H9N3O3S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Name2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCn1c(=S)[nH]c(N)c(CC(=O)O)c1=O
InChIInChI=1S/C7H9N3O3S/c1-10-6(13)3(2-4(11)12)5(8)9-7(10)14/h2,8H2,1H3,(H,9,14)(H,11,12)
InChIKeySNRYTJAYZQLXKB-UHFFFAOYSA-N
XLogP-0.35
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 142736035) is 2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is Cn1c(=S)[nH]c(N)c(CC(=O)O)c1=O.
What is the InChIKey of 2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is SNRYTJAYZQLXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3S/c1-10-6(13)3(2-4(11)12)5(8)9-7(10)14/h2,8H2,1H3,(H,9,14)(H,11,12).
What are the key properties of 2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 215.23 g/mol, XLogP of -0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 142736035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).