2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate

C24H25N7O6 — CID 3077677

IUPAC2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate
SMILESCn1c(=O)c2c(nc(N(CCOC(=O)c3cccnc3)CCOC(=O)c3cccnc3)n2C)n(C)c1=O
InChIInChI=1S/C24H25N7O6/c1-28-18-19(29(2)24(35)30(3)20(18)32)27-23(28)31(10-12-36-21(33)16-6-4-8-25-14-16)11-13-37-22(34)17-7-5-9-26-15-17/h4-9,14-15H,10-13H2,1-3H3
InChIKeyPFBOWXIONVOHQP-UHFFFAOYSA-N
MW507.51 g/mol
LogP0.28
Rot. Bonds9

About 2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate

2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate (PubChem CID 3077677) has the molecular formula C24H25N7O6 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate
PubChem CID3077677
Molecular FormulaC24H25N7O6
Molecular Weight507.51 g/mol
Exact Mass507.19
IUPAC Name2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate
SMILESCn1c(=O)c2c(nc(N(CCOC(=O)c3cccnc3)CCOC(=O)c3cccnc3)n2C)n(C)c1=O
InChIInChI=1S/C24H25N7O6/c1-28-18-19(29(2)24(35)30(3)20(18)32)27-23(28)31(10-12-36-21(33)16-6-4-8-25-14-16)11-13-37-22(34)17-7-5-9-26-15-17/h4-9,14-15H,10-13H2,1-3H3
InChIKeyPFBOWXIONVOHQP-UHFFFAOYSA-N
XLogP0.28
TPSA143.44 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate with MolForge

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Related Compounds

CID 9912
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CID 83435
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CID 71692
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CID 5307178
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CID 10739343
CID 10739343
CID 657788
CID 657788
CID 4298771
CID 4298771
CID 24790567
CID 24790567
CID 118706489
CID 118706489
CID 1077742
CID 1077742
CID 11036560
CID 11036560
CID 26228669
CID 26228669

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate?
The IUPAC name of 2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate (CID 3077677) is 2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate?
The canonical SMILES for 2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate is Cn1c(=O)c2c(nc(N(CCOC(=O)c3cccnc3)CCOC(=O)c3cccnc3)n2C)n(C)c1=O.
What is the InChIKey of 2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate?
The InChIKey is PFBOWXIONVOHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O6/c1-28-18-19(29(2)24(35)30(3)20(18)32)27-23(28)31(10-12-36-21(33)16-6-4-8-25-14-16)11-13-37-22(34)17-7-5-9-26-15-17/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of 2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate?
2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate has a molecular weight of 507.51 g/mol, XLogP of 0.28, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 3077677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).