2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one

C6H9N5O — CID 22239906

IUPAC2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one
SMILESNC1N=C2NC=CNC2C(=O)N1
InChIInChI=1S/C6H9N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-3,6,8H,7H2,(H,9,10)(H,11,12)
InChIKeyPTTQRGVQEQAJRJ-UHFFFAOYSA-N
MW167.17 g/mol
LogP-2.21
Rot. Bonds

About 2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one

2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one (PubChem CID 22239906) has the molecular formula C6H9N5O and a molecular weight of 167.17 g/mol. Its IUPAC name is 2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one.

Molecular Properties

Compound Name2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one
PubChem CID22239906
Molecular FormulaC6H9N5O
Molecular Weight167.17 g/mol
Exact Mass167.08
IUPAC Name2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one
SMILESNC1N=C2NC=CNC2C(=O)N1
InChIInChI=1S/C6H9N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-3,6,8H,7H2,(H,9,10)(H,11,12)
InChIKeyPTTQRGVQEQAJRJ-UHFFFAOYSA-N
XLogP-2.21
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one?
The IUPAC name of 2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one (CID 22239906) is 2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one.
What is the SMILES notation for 2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one?
The canonical SMILES for 2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one is NC1N=C2NC=CNC2C(=O)N1.
What is the InChIKey of 2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one?
The InChIKey is PTTQRGVQEQAJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-3,6,8H,7H2,(H,9,10)(H,11,12).
What are the key properties of 2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one?
2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one has a molecular weight of 167.17 g/mol, XLogP of -2.21, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,4a,5,8-tetrahydro-2H-pteridin-4-one is sourced from PubChem (CID 22239906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).