3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione

C38H42N8O14 — CID 162472453

IUPAC3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)n(C(=O)CCC(=O)n4c(=O)nc5n(CC(O)C(O)C(O)CO)c6cc(C)c(C)cc6nc-5c4=O)c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIInChI=1S/C38H42N8O14/c1-15-7-19-21(9-17(15)3)43(11-23(49)31(55)25(51)13-47)33-29(39-19)35(57)45(37(59)41-33)27(53)5-6-28(54)46-36(58)30-34(42-38(46)60)44(12-24(50)32(56)26(52)14-48)22-10-18(4)16(2)8-20(22)40-30/h7-10,23-26,31-32,47-52,55-56H,5-6,11-14H2,1-4H3
InChIKeyNQPXRDDJCJOFJI-UHFFFAOYSA-N
MW834.80 g/mol
LogP-3.43
Rot. Bonds13

About 3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione

3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione (PubChem CID 162472453) has the molecular formula C38H42N8O14 and a molecular weight of 834.80 g/mol. Its IUPAC name is 3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
PubChem CID162472453
Molecular FormulaC38H42N8O14
Molecular Weight834.80 g/mol
Exact Mass834.28
IUPAC Name3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)n(C(=O)CCC(=O)n4c(=O)nc5n(CC(O)C(O)C(O)CO)c6cc(C)c(C)cc6nc-5c4=O)c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIInChI=1S/C38H42N8O14/c1-15-7-19-21(9-17(15)3)43(11-23(49)31(55)25(51)13-47)33-29(39-19)35(57)45(37(59)41-33)27(53)5-6-28(54)46-36(58)30-34(42-38(46)60)44(12-24(50)32(56)26(52)14-48)22-10-18(4)16(2)8-20(22)40-30/h7-10,23-26,31-32,47-52,55-56H,5-6,11-14H2,1-4H3
InChIKeyNQPXRDDJCJOFJI-UHFFFAOYSA-N
XLogP-3.43
TPSA335.54 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.80
LogP ≤ 5-3.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione with MolForge

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Related Compounds

[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate
CID 141209014
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione
CID 139248212
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-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid
CID 87438252
7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione
CID 21500
6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
CID 146659034
6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
CID 146659043
7-methyl-8-(methylamino)-4-oxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-2-olate
CID 126456461
(2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid
CID 102092133
methyl 6,7-dimethyl-3-oxo-4-(2,3,4-trihydroxyhexyl)quinoxaline-2-carboxylate
CID 163824225

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione?
The IUPAC name of 3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione (CID 162472453) is 3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione?
The canonical SMILES for 3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)n(C(=O)CCC(=O)n4c(=O)nc5n(CC(O)C(O)C(O)CO)c6cc(C)c(C)cc6nc-5c4=O)c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C.
What is the InChIKey of 3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione?
The InChIKey is NQPXRDDJCJOFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O14/c1-15-7-19-21(9-17(15)3)43(11-23(49)31(55)25(51)13-47)33-29(39-19)35(57)45(37(59)41-33)27(53)5-6-28(54)46-36(58)30-34(42-38(46)60)44(12-24(50)32(56)26(52)14-48)22-10-18(4)16(2)8-20(22)40-30/h7-10,23-26,31-32,47-52,55-56H,5-6,11-14H2,1-4H3.
What are the key properties of 3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione?
3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione has a molecular weight of 834.80 g/mol, XLogP of -3.43, 13 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 162472453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).