10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol

C17H22N4O6 — CID 161044136

IUPAC10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(CO)CO)c2cc1C.OCO
InChIInChI=1S/C16H18N4O4.CH4O2/c1-8-3-11-12(4-9(8)2)20(5-10(6-21)7-22)14-13(17-11)15(23)19-16(24)18-14;2-1-3/h3-4,10,21-22H,5-7H2,1-2H3,(H,19,23,24);2-3H,1H2
InChIKeyUBGRKIPEDLQBJD-UHFFFAOYSA-N
MW378.39 g/mol
LogP-1.27
Rot. Bonds4

About 10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol

10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol (PubChem CID 161044136) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is 10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol.

Molecular Properties

Compound Name10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
PubChem CID161044136
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Name10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(CO)CO)c2cc1C.OCO
InChIInChI=1S/C16H18N4O4.CH4O2/c1-8-3-11-12(4-9(8)2)20(5-10(6-21)7-22)14-13(17-11)15(23)19-16(24)18-14;2-1-3/h3-4,10,21-22H,5-7H2,1-2H3,(H,19,23,24);2-3H,1H2
InChIKeyUBGRKIPEDLQBJD-UHFFFAOYSA-N
XLogP-1.27
TPSA161.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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
7,8-dimethyl-10-[(2R)-2,4,5-trihydroxypentyl]benzo[g]pteridine-2,4-dione
CID 166944134
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
10-(2,5-dihydroxypentyl)-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 59115245
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid
CID 87438252
7,8-dimethyl-10-(3,4,5-trihydroxy-2-oxopentyl)benzo[g]pteridine-2,4-dione
CID 20674188
7,8-dimethyl-10-[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl]benzo[g]pteridine-2,4-dione
CID 177393358
(2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid
CID 102092133
10-[2-(2-hydroxyethoxy)ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 89311042
disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate
CID 87061455

Frequently Asked Questions

What is the IUPAC name of 10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol?
The IUPAC name of 10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol (CID 161044136) is 10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol.
What is the SMILES notation for 10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol?
The canonical SMILES for 10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(CO)CO)c2cc1C.OCO.
What is the InChIKey of 10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol?
The InChIKey is UBGRKIPEDLQBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4.CH4O2/c1-8-3-11-12(4-9(8)2)20(5-10(6-21)7-22)14-13(17-11)15(23)19-16(24)18-14;2-1-3/h3-4,10,21-22H,5-7H2,1-2H3,(H,19,23,24);2-3H,1H2.
What are the key properties of 10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol?
10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol has a molecular weight of 378.39 g/mol, XLogP of -1.27, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol is sourced from PubChem (CID 161044136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).