2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid

C12H13N5O5S2 — CID 135441663

IUPAC2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
SMILESNc1ccccc1S(=O)(=O)Nc1c(N)nc(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C12H13N5O5S2/c13-6-3-1-2-4-7(6)24(21,22)17-9-10(14)15-12(16-11(9)20)23-5-8(18)19/h1-4,17H,5,13H2,(H,18,19)(H3,14,15,16,20)
InChIKeyAJJBCHXNAORZDI-UHFFFAOYSA-N
MW371.40 g/mol
LogP-0.09
Rot. Bonds6

About 2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid

2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid (PubChem CID 135441663) has the molecular formula C12H13N5O5S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
PubChem CID135441663
Molecular FormulaC12H13N5O5S2
Molecular Weight371.40 g/mol
Exact Mass371.04
IUPAC Name2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
SMILESNc1ccccc1S(=O)(=O)Nc1c(N)nc(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C12H13N5O5S2/c13-6-3-1-2-4-7(6)24(21,22)17-9-10(14)15-12(16-11(9)20)23-5-8(18)19/h1-4,17H,5,13H2,(H,18,19)(H3,14,15,16,20)
InChIKeyAJJBCHXNAORZDI-UHFFFAOYSA-N
XLogP-0.09
TPSA181.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid (CID 135441663) is 2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid is Nc1ccccc1S(=O)(=O)Nc1c(N)nc(SCC(=O)O)[nH]c1=O.
What is the InChIKey of 2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The InChIKey is AJJBCHXNAORZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O5S2/c13-6-3-1-2-4-7(6)24(21,22)17-9-10(14)15-12(16-11(9)20)23-5-8(18)19/h1-4,17H,5,13H2,(H,18,19)(H3,14,15,16,20).
What are the key properties of 2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid has a molecular weight of 371.40 g/mol, XLogP of -0.09, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 135441663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).