[4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate

C31H42N6O10 — CID 149016523

IUPAC[4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate
SMILESCCCC(=O)OC(COC(=O)CNC)C(OC(=O)CNC)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC
InChIInChI=1S/C31H42N6O10/c1-7-9-23(38)45-21(28(47-26(41)14-33-6)22(46-24(39)10-8-2)16-44-25(40)13-32-5)15-37-20-12-18(4)17(3)11-19(20)34-27-29(37)35-31(43)36-30(27)42/h11-12,21-22,28,32-33H,7-10,13-16H2,1-6H3,(H,36,42,43)
InChIKeyQCQHNGSTAZDZLN-UHFFFAOYSA-N
MW658.71 g/mol
LogP0.52
Rot. Bonds17

About [4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate

[4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate (PubChem CID 149016523) has the molecular formula C31H42N6O10 and a molecular weight of 658.71 g/mol. Its IUPAC name is [4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate.

Molecular Properties

Compound Name[4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate
PubChem CID149016523
Molecular FormulaC31H42N6O10
Molecular Weight658.71 g/mol
Exact Mass658.30
IUPAC Name[4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate
SMILESCCCC(=O)OC(COC(=O)CNC)C(OC(=O)CNC)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC
InChIInChI=1S/C31H42N6O10/c1-7-9-23(38)45-21(28(47-26(41)14-33-6)22(46-24(39)10-8-2)16-44-25(40)13-32-5)15-37-20-12-18(4)17(3)11-19(20)34-27-29(37)35-31(43)36-30(27)42/h11-12,21-22,28,32-33H,7-10,13-16H2,1-6H3,(H,36,42,43)
InChIKeyQCQHNGSTAZDZLN-UHFFFAOYSA-N
XLogP0.52
TPSA209.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate
CID 154720356
[(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate
CID 139248210
[(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate
CID 124917504
10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
CID 161044136
[(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate
CID 11249741
[5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate
CID 10254919
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
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
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CID 101215328
sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate
CID 87741916

Frequently Asked Questions

What is the IUPAC name of [4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate?
The IUPAC name of [4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate (CID 149016523) is [4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate.
What is the SMILES notation for [4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate?
The canonical SMILES for [4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate is CCCC(=O)OC(COC(=O)CNC)C(OC(=O)CNC)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC.
What is the InChIKey of [4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate?
The InChIKey is QCQHNGSTAZDZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O10/c1-7-9-23(38)45-21(28(47-26(41)14-33-6)22(46-24(39)10-8-2)16-44-25(40)13-32-5)15-37-20-12-18(4)17(3)11-19(20)34-27-29(37)35-31(43)36-30(27)42/h11-12,21-22,28,32-33H,7-10,13-16H2,1-6H3,(H,36,42,43).
What are the key properties of [4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate?
[4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate has a molecular weight of 658.71 g/mol, XLogP of 0.52, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate is sourced from PubChem (CID 149016523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).