2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid

C23H18N6O8S — CID 59802567

IUPAC2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NS(=O)(=O)c5ccc(O)c(C(=O)O)c5)c[nH]c34)cc2N1
InChIInChI=1S/C23H18N6O8S/c30-16-3-2-12(6-13(16)23(33)34)38(35,36)29-15-8-24-20-19(15)26-10-27-21(20)22(32)25-7-11-1-4-17-14(5-11)28-18(31)9-37-17/h1-6,8,10,24,29-30H,7,9H2,(H,25,32)(H,28,31)(H,33,34)
InChIKeyYZZHAIHBYUKUGT-UHFFFAOYSA-N
MW538.50 g/mol
LogP1.42
Rot. Bonds7

About 2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid

2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid (PubChem CID 59802567) has the molecular formula C23H18N6O8S and a molecular weight of 538.50 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid
PubChem CID59802567
Molecular FormulaC23H18N6O8S
Molecular Weight538.50 g/mol
Exact Mass538.09
IUPAC Name2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NS(=O)(=O)c5ccc(O)c(C(=O)O)c5)c[nH]c34)cc2N1
InChIInChI=1S/C23H18N6O8S/c30-16-3-2-12(6-13(16)23(33)34)38(35,36)29-15-8-24-20-19(15)26-10-27-21(20)22(32)25-7-11-1-4-17-14(5-11)28-18(31)9-37-17/h1-6,8,10,24,29-30H,7,9H2,(H,25,32)(H,28,31)(H,33,34)
InChIKeyYZZHAIHBYUKUGT-UHFFFAOYSA-N
XLogP1.42
TPSA212.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

7-[(4-methoxyphenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802579
7-[(3-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802526
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoate
CID 59802574
7-[(2-nitrophenyl)sulfonylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802588
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[2-(trifluoromethoxy)phenyl]sulfonylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802520
7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59461511
7-(2,2-dimethylpropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59460934
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
7-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 158710592
N-ethylbutan-1-amine;4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 159458721
7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802090

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid (CID 59802567) is 2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid is O=C1COc2ccc(CNC(=O)c3ncnc4c(NS(=O)(=O)c5ccc(O)c(C(=O)O)c5)c[nH]c34)cc2N1.
What is the InChIKey of 2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid?
The InChIKey is YZZHAIHBYUKUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O8S/c30-16-3-2-12(6-13(16)23(33)34)38(35,36)29-15-8-24-20-19(15)26-10-27-21(20)22(32)25-7-11-1-4-17-14(5-11)28-18(31)9-37-17/h1-6,8,10,24,29-30H,7,9H2,(H,25,32)(H,28,31)(H,33,34).
What are the key properties of 2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid?
2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid has a molecular weight of 538.50 g/mol, XLogP of 1.42, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 59802567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).