2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate

C25H35N6O8+ — CID 4026227

IUPAC2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCn2c(N3CC[NH+](CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C25H34N6O8/c1-27-21-19(22(33)28(2)25(27)35)31(24(26-21)30-8-6-29(7-9-30)10-12-32)11-13-39-23(34)16-14-17(36-3)20(38-5)18(15-16)37-4/h14-15,32H,6-13H2,1-5H3/p+1
InChIKeyQBZPGVMECXYQJL-UHFFFAOYSA-O
MW547.59 g/mol
LogP-1.99
Rot. Bonds10

About 2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate

2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate (PubChem CID 4026227) has the molecular formula C25H35N6O8+ and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate
PubChem CID4026227
Molecular FormulaC25H35N6O8+
Molecular Weight547.59 g/mol
Exact Mass547.25
IUPAC Name2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCn2c(N3CC[NH+](CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C25H34N6O8/c1-27-21-19(22(33)28(2)25(27)35)31(24(26-21)30-8-6-29(7-9-30)10-12-32)11-13-39-23(34)16-14-17(36-3)20(38-5)18(15-16)37-4/h14-15,32H,6-13H2,1-5H3/p+1
InChIKeyQBZPGVMECXYQJL-UHFFFAOYSA-O
XLogP-1.99
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate (CID 4026227) is 2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCn2c(N3CC[NH+](CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC.
What is the InChIKey of 2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate?
The InChIKey is QBZPGVMECXYQJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34N6O8/c1-27-21-19(22(33)28(2)25(27)35)31(24(26-21)30-8-6-29(7-9-30)10-12-32)11-13-39-23(34)16-14-17(36-3)20(38-5)18(15-16)37-4/h14-15,32H,6-13H2,1-5H3/p+1.
What are the key properties of 2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate?
2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate has a molecular weight of 547.59 g/mol, XLogP of -1.99, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 4026227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).