9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

C15H16N6O3 — CID 71618698

IUPAC9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESO=c1[nH]cccc1Nc1ncc2[nH]c(=O)n(C3CCCOC3)c2n1
InChIInChI=1S/C15H16N6O3/c22-13-10(4-1-5-16-13)18-14-17-7-11-12(20-14)21(15(23)19-11)9-3-2-6-24-8-9/h1,4-5,7,9H,2-3,6,8H2,(H,16,22)(H,19,23)(H,17,18,20)
InChIKeyDZMYOULFGADZLJ-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.90
Rot. Bonds3

About 9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (PubChem CID 71618698) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.

Molecular Properties

Compound Name9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
PubChem CID71618698
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESO=c1[nH]cccc1Nc1ncc2[nH]c(=O)n(C3CCCOC3)c2n1
InChIInChI=1S/C15H16N6O3/c22-13-10(4-1-5-16-13)18-14-17-7-11-12(20-14)21(15(23)19-11)9-3-2-6-24-8-9/h1,4-5,7,9H,2-3,6,8H2,(H,16,22)(H,19,23)(H,17,18,20)
InChIKeyDZMYOULFGADZLJ-UHFFFAOYSA-N
XLogP0.90
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The IUPAC name of 9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (CID 71618698) is 9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.
What is the SMILES notation for 9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The canonical SMILES for 9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is O=c1[nH]cccc1Nc1ncc2[nH]c(=O)n(C3CCCOC3)c2n1.
What is the InChIKey of 9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The InChIKey is DZMYOULFGADZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c22-13-10(4-1-5-16-13)18-14-17-7-11-12(20-14)21(15(23)19-11)9-3-2-6-24-8-9/h1,4-5,7,9H,2-3,6,8H2,(H,16,22)(H,19,23)(H,17,18,20).
What are the key properties of 9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one has a molecular weight of 328.33 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxan-3-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is sourced from PubChem (CID 71618698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).