7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione

C18H22N4O7 — CID 21500

IUPAC7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)C(O)CO)c2cc1C
InChIInChI=1S/C18H22N4O7/c1-7-3-9-10(4-8(7)2)22(5-11(24)14(26)15(27)12(25)6-23)16-13(19-9)17(28)21-18(29)20-16/h3-4,11-12,14-15,23-27H,5-6H2,1-2H3,(H,21,28,29)
InChIKeyRPADDAUXKBBASM-UHFFFAOYSA-N
MW406.40 g/mol
LogP-2.36
Rot. Bonds6

About 7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione

7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione (PubChem CID 21500) has the molecular formula C18H22N4O7 and a molecular weight of 406.40 g/mol. Its IUPAC name is 7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione
PubChem CID21500
Molecular FormulaC18H22N4O7
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)C(O)CO)c2cc1C
InChIInChI=1S/C18H22N4O7/c1-7-3-9-10(4-8(7)2)22(5-11(24)14(26)15(27)12(25)6-23)16-13(19-9)17(28)21-18(29)20-16/h3-4,11-12,14-15,23-27H,5-6H2,1-2H3,(H,21,28,29)
InChIKeyRPADDAUXKBBASM-UHFFFAOYSA-N
XLogP-2.36
TPSA181.79 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione?
The IUPAC name of 7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione (CID 21500) is 7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione?
The canonical SMILES for 7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)C(O)CO)c2cc1C.
What is the InChIKey of 7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione?
The InChIKey is RPADDAUXKBBASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O7/c1-7-3-9-10(4-8(7)2)22(5-11(24)14(26)15(27)12(25)6-23)16-13(19-9)17(28)21-18(29)20-16/h3-4,11-12,14-15,23-27H,5-6H2,1-2H3,(H,21,28,29).
What are the key properties of 7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione?
7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione has a molecular weight of 406.40 g/mol, XLogP of -2.36, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 21500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).