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

C9H14N4O3 — CID 141303739

IUPAC3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate
SMILESO.O=c1[nH]cnc2c1NC1CCCOC1N2
InChIInChI=1S/C9H12N4O2.H2O/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);1H2
InChIKeyLCZBNLFZMQKDKR-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.71
Rot. Bonds

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

3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate (PubChem CID 141303739) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate.

Molecular Properties

Compound Name3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate
PubChem CID141303739
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate
SMILESO.O=c1[nH]cnc2c1NC1CCCOC1N2
InChIInChI=1S/C9H12N4O2.H2O/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);1H2
InChIKeyLCZBNLFZMQKDKR-UHFFFAOYSA-N
XLogP-0.71
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.71
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;hydrate?
The IUPAC name of 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate (CID 141303739) is 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate.
What is the SMILES notation for 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate?
The canonical SMILES for 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate is O.O=c1[nH]cnc2c1NC1CCCOC1N2.
What is the InChIKey of 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate?
The InChIKey is LCZBNLFZMQKDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2.H2O/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);1H2.
What are the key properties of 3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate?
3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate has a molecular weight of 226.24 g/mol, XLogP of -0.71, 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;hydrate is sourced from PubChem (CID 141303739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).