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

C15H20N2O7 — CID 163193313

IUPAC6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione
SMILESCc1cc2[nH]c(=O)c(=O)n([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIInChI=1S/C15H20N2O7/c1-6-3-8-9(4-7(6)2)17(15(24)13(22)16-8)14(23)12(21)11(20)10(19)5-18/h3-4,10-12,14,18-21,23H,5H2,1-2H3,(H,16,22)/t10-,11-,12-,14+/m1/s1
InChIKeyHTKFTZMDKALSBR-BYNQJWBRSA-N
MW340.33 g/mol
LogP-2.13
Rot. Bonds5

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

6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione (PubChem CID 163193313) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is 6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione
PubChem CID163193313
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione
SMILESCc1cc2[nH]c(=O)c(=O)n([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIInChI=1S/C15H20N2O7/c1-6-3-8-9(4-7(6)2)17(15(24)13(22)16-8)14(23)12(21)11(20)10(19)5-18/h3-4,10-12,14,18-21,23H,5H2,1-2H3,(H,16,22)/t10-,11-,12-,14+/m1/s1
InChIKeyHTKFTZMDKALSBR-BYNQJWBRSA-N
XLogP-2.13
TPSA156.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.33
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione (CID 163193313) is 6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione is Cc1cc2[nH]c(=O)c(=O)n([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione?
The InChIKey is HTKFTZMDKALSBR-BYNQJWBRSA-N. The full InChI is InChI=1S/C15H20N2O7/c1-6-3-8-9(4-7(6)2)17(15(24)13(22)16-8)14(23)12(21)11(20)10(19)5-18/h3-4,10-12,14,18-21,23H,5H2,1-2H3,(H,16,22)/t10-,11-,12-,14+/m1/s1.
What are the key properties of 6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione?
6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione has a molecular weight of 340.33 g/mol, XLogP of -2.13, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 163193313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).