2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate

C32H39N5O12 — CID 3077675

IUPAC2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCN(CCOC(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC
InChIInChI=1S/C32H39N5O12/c1-34-24-27(35(2)32(41)36(3)28(24)38)33-31(34)37(10-12-48-29(39)18-14-20(42-4)25(46-8)21(15-18)43-5)11-13-49-30(40)19-16-22(44-6)26(47-9)23(17-19)45-7/h14-17H,10-13H2,1-9H3
InChIKeyFNFKQVXZYYBDCV-UHFFFAOYSA-N
MW685.69 g/mol
LogP1.54
Rot. Bonds15

About 2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate

2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate (PubChem CID 3077675) has the molecular formula C32H39N5O12 and a molecular weight of 685.69 g/mol. Its IUPAC name is 2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate
PubChem CID3077675
Molecular FormulaC32H39N5O12
Molecular Weight685.69 g/mol
Exact Mass685.26
IUPAC Name2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCN(CCOC(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC
InChIInChI=1S/C32H39N5O12/c1-34-24-27(35(2)32(41)36(3)28(24)38)33-31(34)37(10-12-48-29(39)18-14-20(42-4)25(46-8)21(15-18)43-5)11-13-49-30(40)19-16-22(44-6)26(47-9)23(17-19)45-7/h14-17H,10-13H2,1-9H3
InChIKeyFNFKQVXZYYBDCV-UHFFFAOYSA-N
XLogP1.54
TPSA173.04 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.69
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate (CID 3077675) is 2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCN(CCOC(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC.
What is the InChIKey of 2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate?
The InChIKey is FNFKQVXZYYBDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O12/c1-34-24-27(35(2)32(41)36(3)28(24)38)33-31(34)37(10-12-48-29(39)18-14-20(42-4)25(46-8)21(15-18)43-5)11-13-49-30(40)19-16-22(44-6)26(47-9)23(17-19)45-7/h14-17H,10-13H2,1-9H3.
What are the key properties of 2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate?
2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate has a molecular weight of 685.69 g/mol, XLogP of 1.54, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3077675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).