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

C17H18N4O6 — CID 20674188

IUPAC7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(=O)C(O)C(O)CO)c2cc1C
InChIInChI=1S/C17H18N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,12,14,22,24-25H,5-6H2,1-2H3,(H,20,26,27)
InChIKeyVGOVBVHGXVBNPQ-UHFFFAOYSA-N
MW374.35 g/mol
LogP-1.52
Rot. Bonds5

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

7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione (PubChem CID 20674188) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is 7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione
PubChem CID20674188
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(=O)C(O)C(O)CO)c2cc1C
InChIInChI=1S/C17H18N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,12,14,22,24-25H,5-6H2,1-2H3,(H,20,26,27)
InChIKeyVGOVBVHGXVBNPQ-UHFFFAOYSA-N
XLogP-1.52
TPSA158.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
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-[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl]benzo[g]pteridine-2,4-dione
CID 177393358
7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione
CID 21500
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CID 101215328
CID 174938559
CID 174938559
10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
CID 161044136
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-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid
CID 87438252
(2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid
CID 102092133
7,8-dimethyl-10-[(2R)-2,4,5-trihydroxypentyl]benzo[g]pteridine-2,4-dione
CID 166944134
10-(2,5-dihydroxypentyl)-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 59115245
6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-oxohexanoic acid
CID 90865312
10-[2-(2-hydroxyethoxy)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 89311042

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione?
The IUPAC name of 7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione (CID 20674188) is 7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione?
The canonical SMILES for 7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(=O)C(O)C(O)CO)c2cc1C.
What is the InChIKey of 7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione?
The InChIKey is VGOVBVHGXVBNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,12,14,22,24-25H,5-6H2,1-2H3,(H,20,26,27).
What are the key properties of 7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione?
7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione has a molecular weight of 374.35 g/mol, XLogP of -1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 20674188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).