2,4-diamino-8H-pteridin-7-one

C6H6N6O — CID 5374573

IUPAC2,4-diamino-8H-pteridin-7-one
SMILESNc1nc(N)c2ncc(=O)[nH]c2n1
InChIInChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)10-2(13)1-9-3/h1H,(H5,7,8,10,11,12,13)
InChIKeyPFMYLQADLSWTID-UHFFFAOYSA-N
MW178.16 g/mol
LogP-1.12
Rot. Bonds

About 2,4-diamino-8H-pteridin-7-one

2,4-diamino-8H-pteridin-7-one (PubChem CID 5374573) has the molecular formula C6H6N6O and a molecular weight of 178.16 g/mol. Its IUPAC name is 2,4-diamino-8H-pteridin-7-one.

Molecular Properties

Compound Name2,4-diamino-8H-pteridin-7-one
PubChem CID5374573
Molecular FormulaC6H6N6O
Molecular Weight178.16 g/mol
Exact Mass178.06
IUPAC Name2,4-diamino-8H-pteridin-7-one
SMILESNc1nc(N)c2ncc(=O)[nH]c2n1
InChIInChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)10-2(13)1-9-3/h1H,(H5,7,8,10,11,12,13)
InChIKeyPFMYLQADLSWTID-UHFFFAOYSA-N
XLogP-1.12
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-8H-pteridin-7-one?
The IUPAC name of 2,4-diamino-8H-pteridin-7-one (CID 5374573) is 2,4-diamino-8H-pteridin-7-one.
What is the SMILES notation for 2,4-diamino-8H-pteridin-7-one?
The canonical SMILES for 2,4-diamino-8H-pteridin-7-one is Nc1nc(N)c2ncc(=O)[nH]c2n1.
What is the InChIKey of 2,4-diamino-8H-pteridin-7-one?
The InChIKey is PFMYLQADLSWTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)10-2(13)1-9-3/h1H,(H5,7,8,10,11,12,13).
What are the key properties of 2,4-diamino-8H-pteridin-7-one?
2,4-diamino-8H-pteridin-7-one has a molecular weight of 178.16 g/mol, XLogP of -1.12, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-8H-pteridin-7-one is sourced from PubChem (CID 5374573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).