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

C16H17N5O4 — CID 3043685

IUPAC1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C16H17N5O4/c1-9(25-15(23)10-6-5-7-17-8-10)12-18-13-11(19(12)2)14(22)21(4)16(24)20(13)3/h5-9H,1-4H3
InChIKeyKZSJOCZJVZXQGN-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.28
Rot. Bonds3

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

1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate (PubChem CID 3043685) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate
PubChem CID3043685
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C16H17N5O4/c1-9(25-15(23)10-6-5-7-17-8-10)12-18-13-11(19(12)2)14(22)21(4)16(24)20(13)3/h5-9H,1-4H3
InChIKeyKZSJOCZJVZXQGN-UHFFFAOYSA-N
XLogP0.28
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate?
The IUPAC name of 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate (CID 3043685) is 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate.
What is the SMILES notation for 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate?
The canonical SMILES for 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate is CC(OC(=O)c1cccnc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate?
The InChIKey is KZSJOCZJVZXQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-9(25-15(23)10-6-5-7-17-8-10)12-18-13-11(19(12)2)14(22)21(4)16(24)20(13)3/h5-9H,1-4H3.
What are the key properties of 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate?
1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate is sourced from PubChem (CID 3043685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).