2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid

C7H9N3O3S — CID 87642781

IUPAC2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid
SMILESNCn1cc(CC(=O)O)c(=O)[nH]c1=S
InChIInChI=1S/C7H9N3O3S/c8-3-10-2-4(1-5(11)12)6(13)9-7(10)14/h2H,1,3,8H2,(H,11,12)(H,9,13,14)
InChIKeyBIHIRQYPFYQOCB-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.55
Rot. Bonds3

About 2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid

2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid (PubChem CID 87642781) has the molecular formula C7H9N3O3S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid
PubChem CID87642781
Molecular FormulaC7H9N3O3S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Name2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid
SMILESNCn1cc(CC(=O)O)c(=O)[nH]c1=S
InChIInChI=1S/C7H9N3O3S/c8-3-10-2-4(1-5(11)12)6(13)9-7(10)14/h2H,1,3,8H2,(H,11,12)(H,9,13,14)
InChIKeyBIHIRQYPFYQOCB-UHFFFAOYSA-N
XLogP-0.55
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.55
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-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid (CID 87642781) is 2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid is NCn1cc(CC(=O)O)c(=O)[nH]c1=S.
What is the InChIKey of 2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid?
The InChIKey is BIHIRQYPFYQOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3S/c8-3-10-2-4(1-5(11)12)6(13)9-7(10)14/h2H,1,3,8H2,(H,11,12)(H,9,13,14).
What are the key properties of 2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid?
2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid has a molecular weight of 215.23 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid is sourced from PubChem (CID 87642781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).