2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one

C13H13N5O2 — CID 146309189

IUPAC2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
SMILESCCOc1ncc2[nH]c(=O)n(Cc3cccnc3)c2n1
InChIInChI=1S/C13H13N5O2/c1-2-20-12-15-7-10-11(17-12)18(13(19)16-10)8-9-4-3-5-14-6-9/h3-7H,2,8H2,1H3,(H,16,19)
InChIKeyMAUUXCKNMHPWSI-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.96
Rot. Bonds4

About 2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one

2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one (PubChem CID 146309189) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one.

Molecular Properties

Compound Name2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
PubChem CID146309189
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
SMILESCCOc1ncc2[nH]c(=O)n(Cc3cccnc3)c2n1
InChIInChI=1S/C13H13N5O2/c1-2-20-12-15-7-10-11(17-12)18(13(19)16-10)8-9-4-3-5-14-6-9/h3-7H,2,8H2,1H3,(H,16,19)
InChIKeyMAUUXCKNMHPWSI-UHFFFAOYSA-N
XLogP0.96
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one?
The IUPAC name of 2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one (CID 146309189) is 2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one.
What is the SMILES notation for 2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one?
The canonical SMILES for 2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one is CCOc1ncc2[nH]c(=O)n(Cc3cccnc3)c2n1.
What is the InChIKey of 2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one?
The InChIKey is MAUUXCKNMHPWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-2-20-12-15-7-10-11(17-12)18(13(19)16-10)8-9-4-3-5-14-6-9/h3-7H,2,8H2,1H3,(H,16,19).
What are the key properties of 2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one?
2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one has a molecular weight of 271.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one is sourced from PubChem (CID 146309189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).