6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate

C16H22N2O8 — CID 118975918

IUPAC6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate
SMILESCc1cc2[nH]c(=O)c(C(=O)O)nc2c(C[C@H](O)[C@H](O)[C@H](O)CO)c1C.O
InChIInChI=1S/C16H20N2O7.H2O/c1-6-3-9-12(18-13(16(24)25)15(23)17-9)8(7(6)2)4-10(20)14(22)11(21)5-19;/h3,10-11,14,19-22H,4-5H2,1-2H3,(H,17,23)(H,24,25);1H2/t10-,11+,14-;/m0./s1
InChIKeyZBJXQTWMZZFMEM-MCBYVPIHSA-N
MW370.36 g/mol
LogP-1.97
Rot. Bonds6

About 6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate

6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate (PubChem CID 118975918) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is 6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate
PubChem CID118975918
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Name6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate
SMILESCc1cc2[nH]c(=O)c(C(=O)O)nc2c(C[C@H](O)[C@H](O)[C@H](O)CO)c1C.O
InChIInChI=1S/C16H20N2O7.H2O/c1-6-3-9-12(18-13(16(24)25)15(23)17-9)8(7(6)2)4-10(20)14(22)11(21)5-19;/h3,10-11,14,19-22H,4-5H2,1-2H3,(H,17,23)(H,24,25);1H2/t10-,11+,14-;/m0./s1
InChIKeyZBJXQTWMZZFMEM-MCBYVPIHSA-N
XLogP-1.97
TPSA195.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.36
LogP ≤ 5-1.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate?
The IUPAC name of 6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate (CID 118975918) is 6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate.
What is the SMILES notation for 6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate?
The canonical SMILES for 6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate is Cc1cc2[nH]c(=O)c(C(=O)O)nc2c(C[C@H](O)[C@H](O)[C@H](O)CO)c1C.O.
What is the InChIKey of 6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate?
The InChIKey is ZBJXQTWMZZFMEM-MCBYVPIHSA-N. The full InChI is InChI=1S/C16H20N2O7.H2O/c1-6-3-9-12(18-13(16(24)25)15(23)17-9)8(7(6)2)4-10(20)14(22)11(21)5-19;/h3,10-11,14,19-22H,4-5H2,1-2H3,(H,17,23)(H,24,25);1H2/t10-,11+,14-;/m0./s1.
What are the key properties of 6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate?
6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate has a molecular weight of 370.36 g/mol, XLogP of -1.97, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-4H-quinoxaline-2-carboxylic acid;hydrate is sourced from PubChem (CID 118975918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).