6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione

C15H20N2O6 — CID 12997612

IUPAC6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione
SMILESCc1cc2[nH]c(=O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIInChI=1S/C15H20N2O6/c1-7-3-9-10(4-8(7)2)17(15(23)14(22)16-9)5-11(19)13(21)12(20)6-18/h3-4,11-13,18-21H,5-6H2,1-2H3,(H,16,22)/t11-,12+,13-/m0/s1
InChIKeySLOQSNHEHSCLGS-XQQFMLRXSA-N
MW324.33 g/mol
LogP-1.62
Rot. Bonds5

About 6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione

6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione (PubChem CID 12997612) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is 6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione
PubChem CID12997612
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione
SMILESCc1cc2[nH]c(=O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIInChI=1S/C15H20N2O6/c1-7-3-9-10(4-8(7)2)17(15(23)14(22)16-9)5-11(19)13(21)12(20)6-18/h3-4,11-13,18-21H,5-6H2,1-2H3,(H,16,22)/t11-,12+,13-/m0/s1
InChIKeySLOQSNHEHSCLGS-XQQFMLRXSA-N
XLogP-1.62
TPSA135.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione (CID 12997612) is 6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione is Cc1cc2[nH]c(=O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione?
The InChIKey is SLOQSNHEHSCLGS-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-7-3-9-10(4-8(7)2)17(15(23)14(22)16-9)5-11(19)13(21)12(20)6-18/h3-4,11-13,18-21H,5-6H2,1-2H3,(H,16,22)/t11-,12+,13-/m0/s1.
What are the key properties of 6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione?
6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione has a molecular weight of 324.33 g/mol, XLogP of -1.62, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 12997612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).