[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate

C30H34N4O12 — CID 110176709

IUPAC[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(Cn2cnc3c2c(=O)n(C)c(=O)n3C)OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C30H34N4O12/c1-32-26-23(27(35)33(2)30(32)38)34(15-31-26)13-18(46-29(37)17-11-21(41-5)25(44-8)22(12-17)42-6)14-45-28(36)16-9-19(39-3)24(43-7)20(10-16)40-4/h9-12,15,18H,13-14H2,1-8H3
InChIKeyXLVLVOWPRGHUHO-UHFFFAOYSA-N
MW642.62 g/mol
LogP1.57
Rot. Bonds13

About [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate

[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate (PubChem CID 110176709) has the molecular formula C30H34N4O12 and a molecular weight of 642.62 g/mol. Its IUPAC name is [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate
PubChem CID110176709
Molecular FormulaC30H34N4O12
Molecular Weight642.62 g/mol
Exact Mass642.22
IUPAC Name[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(Cn2cnc3c2c(=O)n(C)c(=O)n3C)OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C30H34N4O12/c1-32-26-23(27(35)33(2)30(32)38)34(15-31-26)13-18(46-29(37)17-11-21(41-5)25(44-8)22(12-17)42-6)14-45-28(36)16-9-19(39-3)24(43-7)20(10-16)40-4/h9-12,15,18H,13-14H2,1-8H3
InChIKeyXLVLVOWPRGHUHO-UHFFFAOYSA-N
XLogP1.57
TPSA169.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide
CID 3054253
2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate
CID 23605475
2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
CID 52993646
diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium
CID 4557040
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 16550938
N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide
CID 53470944
CID 101071306
CID 101071306
7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51040379

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate (CID 110176709) is [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(Cn2cnc3c2c(=O)n(C)c(=O)n3C)OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate?
The InChIKey is XLVLVOWPRGHUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O12/c1-32-26-23(27(35)33(2)30(32)38)34(15-31-26)13-18(46-29(37)17-11-21(41-5)25(44-8)22(12-17)42-6)14-45-28(36)16-9-19(39-3)24(43-7)20(10-16)40-4/h9-12,15,18H,13-14H2,1-8H3.
What are the key properties of [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate?
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate has a molecular weight of 642.62 g/mol, XLogP of 1.57, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 110176709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).