2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid

C15H14N4O6S — CID 175694083

IUPAC2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid
SMILESNc1nc2[nH]c(CCOS(=O)(=O)c3ccccc3C(=O)O)cc2c(=O)[nH]1
InChIInChI=1S/C15H14N4O6S/c16-15-18-12-10(13(20)19-15)7-8(17-12)5-6-25-26(23,24)11-4-2-1-3-9(11)14(21)22/h1-4,7H,5-6H2,(H,21,22)(H4,16,17,18,19,20)
InChIKeyTXUYERCKSOJDTG-UHFFFAOYSA-N
MW378.37 g/mol
LogP0.48
Rot. Bonds6

About 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid

2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid (PubChem CID 175694083) has the molecular formula C15H14N4O6S and a molecular weight of 378.37 g/mol. Its IUPAC name is 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid
PubChem CID175694083
Molecular FormulaC15H14N4O6S
Molecular Weight378.37 g/mol
Exact Mass378.06
IUPAC Name2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid
SMILESNc1nc2[nH]c(CCOS(=O)(=O)c3ccccc3C(=O)O)cc2c(=O)[nH]1
InChIInChI=1S/C15H14N4O6S/c16-15-18-12-10(13(20)19-15)7-8(17-12)5-6-25-26(23,24)11-4-2-1-3-9(11)14(21)22/h1-4,7H,5-6H2,(H,21,22)(H4,16,17,18,19,20)
InChIKeyTXUYERCKSOJDTG-UHFFFAOYSA-N
XLogP0.48
TPSA168.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid?
The IUPAC name of 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid (CID 175694083) is 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid?
The canonical SMILES for 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid is Nc1nc2[nH]c(CCOS(=O)(=O)c3ccccc3C(=O)O)cc2c(=O)[nH]1.
What is the InChIKey of 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid?
The InChIKey is TXUYERCKSOJDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O6S/c16-15-18-12-10(13(20)19-15)7-8(17-12)5-6-25-26(23,24)11-4-2-1-3-9(11)14(21)22/h1-4,7H,5-6H2,(H,21,22)(H4,16,17,18,19,20).
What are the key properties of 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid?
2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid has a molecular weight of 378.37 g/mol, XLogP of 0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxysulfonyl]benzoic acid is sourced from PubChem (CID 175694083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).