3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one

C9H12N4O2 — CID 141303740

IUPAC3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one
SMILESO=c1[nH]cnc2c1NC1CCCOC1N2
InChIInChI=1S/C9H12N4O2/c14-8-6-7(10-4-11-8)13-9-5(12-6)2-1-3-15-9/h4-5,9,12H,1-3H2,(H2,10,11,13,14)
InChIKeyBAIAKXCBJOIQFD-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.11
Rot. Bonds

About 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one

3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one (PubChem CID 141303740) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one.

Molecular Properties

Compound Name3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one
PubChem CID141303740
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one
SMILESO=c1[nH]cnc2c1NC1CCCOC1N2
InChIInChI=1S/C9H12N4O2/c14-8-6-7(10-4-11-8)13-9-5(12-6)2-1-3-15-9/h4-5,9,12H,1-3H2,(H2,10,11,13,14)
InChIKeyBAIAKXCBJOIQFD-UHFFFAOYSA-N
XLogP0.11
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one?
The IUPAC name of 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one (CID 141303740) is 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one.
What is the SMILES notation for 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one?
The canonical SMILES for 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one is O=c1[nH]cnc2c1NC1CCCOC1N2.
What is the InChIKey of 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one?
The InChIKey is BAIAKXCBJOIQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c14-8-6-7(10-4-11-8)13-9-5(12-6)2-1-3-15-9/h4-5,9,12H,1-3H2,(H2,10,11,13,14).
What are the key properties of 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one?
3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one has a molecular weight of 208.22 g/mol, XLogP of 0.11, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one is sourced from PubChem (CID 141303740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).