8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione

C20H26N4O6 — CID 91307659

IUPAC8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
SMILESCCCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1CC
InChIInChI=1S/C20H26N4O6/c1-3-5-11-6-12-13(7-10(11)4-2)24(8-14(26)17(28)15(27)9-25)18-16(21-12)19(29)23-20(30)22-18/h6-7,14-15,17,25-28H,3-5,8-9H2,1-2H3,(H,23,29,30)
InChIKeyJEWCAOTWGRCECS-UHFFFAOYSA-N
MW418.45 g/mol
LogP-0.83
Rot. Bonds8

About 8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione

8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione (PubChem CID 91307659) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is 8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
PubChem CID91307659
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
SMILESCCCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1CC
InChIInChI=1S/C20H26N4O6/c1-3-5-11-6-12-13(7-10(11)4-2)24(8-14(26)17(28)15(27)9-25)18-16(21-12)19(29)23-20(30)22-18/h6-7,14-15,17,25-28H,3-5,8-9H2,1-2H3,(H,23,29,30)
InChIKeyJEWCAOTWGRCECS-UHFFFAOYSA-N
XLogP-0.83
TPSA161.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CID 101215328
CID 174938559
CID 174938559
calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride
CID 173150978
7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione
CID 21500
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid
CID 87438252
8-(2-hydroxyethylamino)-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
CID 91489119
7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CID 46174923
8-(cyclopentylamino)-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
CID 91581820
(2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid
CID 102092133
10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
CID 161044136
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
CID 101233280
[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
CID 8965

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione?
The IUPAC name of 8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione (CID 91307659) is 8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione?
The canonical SMILES for 8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione is CCCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1CC.
What is the InChIKey of 8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione?
The InChIKey is JEWCAOTWGRCECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-3-5-11-6-12-13(7-10(11)4-2)24(8-14(26)17(28)15(27)9-25)18-16(21-12)19(29)23-20(30)22-18/h6-7,14-15,17,25-28H,3-5,8-9H2,1-2H3,(H,23,29,30).
What are the key properties of 8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione?
8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione has a molecular weight of 418.45 g/mol, XLogP of -0.83, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-7-propyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 91307659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).