2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid

C7H9N3O3S — CID 87642782

IUPAC2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
SMILESNCn1c(=S)[nH]cc(CC(=O)O)c1=O
InChIInChI=1S/C7H9N3O3S/c8-3-10-6(13)4(1-5(11)12)2-9-7(10)14/h2H,1,3,8H2,(H,9,14)(H,11,12)
InChIKeyASSQGMALEHRBEO-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.55
Rot. Bonds3

About 2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid

2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid (PubChem CID 87642782) has the molecular formula C7H9N3O3S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
PubChem CID87642782
Molecular FormulaC7H9N3O3S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Name2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
SMILESNCn1c(=S)[nH]cc(CC(=O)O)c1=O
InChIInChI=1S/C7H9N3O3S/c8-3-10-6(13)4(1-5(11)12)2-9-7(10)14/h2H,1,3,8H2,(H,9,14)(H,11,12)
InChIKeyASSQGMALEHRBEO-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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Related Compounds

Ethyl 2-(4-hydroxy-2-mercaptopyrimidin-5-yl)acetate
CID 3659581
Uracil-5-ylacetic acid
CID 298035
(4-Oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
CID 5324559
Methyl 2-(4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetate
CID 13721707
Carboxymethyl aminomethyl uracil
CID 66597927
(3-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
CID 28690732
5-(2-Hydroxyethyl)-2-thiouracil
CID 3614677
2-[1-(Aminomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid
CID 54254925
2-(methylamino)-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 57170569
2-[1-(Aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid
CID 87642781
2-(6-amino-3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 142736035
2-(2,4-dioxo-1H-pyrimidin-5-yl)acetic acid;ethane
CID 144132386

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid (CID 87642782) is 2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid is NCn1c(=S)[nH]cc(CC(=O)O)c1=O.
What is the InChIKey of 2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is ASSQGMALEHRBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3S/c8-3-10-6(13)4(1-5(11)12)2-9-7(10)14/h2H,1,3,8H2,(H,9,14)(H,11,12).
What are the key properties of 2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-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-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 87642782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).