9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one

C14H15N7O3 — CID 71061653

IUPAC9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one
SMILESO=c1[nH]cncc1Nc1ncc2[nH]c(=O)n(C3CCOCC3)c2n1
InChIInChI=1S/C14H15N7O3/c22-12-10(5-15-7-17-12)18-13-16-6-9-11(20-13)21(14(23)19-9)8-1-3-24-4-2-8/h5-8H,1-4H2,(H,19,23)(H,15,17,22)(H,16,18,20)
InChIKeySJJAWRXUTKBEDX-UHFFFAOYSA-N
MW329.32 g/mol
LogP0.30
Rot. Bonds3

About 9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one

9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one (PubChem CID 71061653) has the molecular formula C14H15N7O3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one.

Molecular Properties

Compound Name9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one
PubChem CID71061653
Molecular FormulaC14H15N7O3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one
SMILESO=c1[nH]cncc1Nc1ncc2[nH]c(=O)n(C3CCOCC3)c2n1
InChIInChI=1S/C14H15N7O3/c22-12-10(5-15-7-17-12)18-13-16-6-9-11(20-13)21(14(23)19-9)8-1-3-24-4-2-8/h5-8H,1-4H2,(H,19,23)(H,15,17,22)(H,16,18,20)
InChIKeySJJAWRXUTKBEDX-UHFFFAOYSA-N
XLogP0.30
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one?
The IUPAC name of 9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one (CID 71061653) is 9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one.
What is the SMILES notation for 9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one?
The canonical SMILES for 9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one is O=c1[nH]cncc1Nc1ncc2[nH]c(=O)n(C3CCOCC3)c2n1.
What is the InChIKey of 9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one?
The InChIKey is SJJAWRXUTKBEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O3/c22-12-10(5-15-7-17-12)18-13-16-6-9-11(20-13)21(14(23)19-9)8-1-3-24-4-2-8/h5-8H,1-4H2,(H,19,23)(H,15,17,22)(H,16,18,20).
What are the key properties of 9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one?
9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one has a molecular weight of 329.32 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxan-4-yl)-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one is sourced from PubChem (CID 71061653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).