2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one

C7H13N5O — CID 45099864

IUPAC2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one
SMILESCC1CNC2N=C(N)NC(=O)C2N1
InChIInChI=1S/C7H13N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3-5,9-10H,2H2,1H3,(H3,8,11,12,13)
InChIKeyGRGWASDEOIBWJS-UHFFFAOYSA-N
MW183.21 g/mol
LogP-2.29
Rot. Bonds

About 2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one

2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one (PubChem CID 45099864) has the molecular formula C7H13N5O and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one.

Molecular Properties

Compound Name2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one
PubChem CID45099864
Molecular FormulaC7H13N5O
Molecular Weight183.21 g/mol
Exact Mass183.11
IUPAC Name2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one
SMILESCC1CNC2N=C(N)NC(=O)C2N1
InChIInChI=1S/C7H13N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3-5,9-10H,2H2,1H3,(H3,8,11,12,13)
InChIKeyGRGWASDEOIBWJS-UHFFFAOYSA-N
XLogP-2.29
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-2.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one?
The IUPAC name of 2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one (CID 45099864) is 2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one.
What is the SMILES notation for 2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one?
The canonical SMILES for 2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one is CC1CNC2N=C(N)NC(=O)C2N1.
What is the InChIKey of 2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one?
The InChIKey is GRGWASDEOIBWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3-5,9-10H,2H2,1H3,(H3,8,11,12,13).
What are the key properties of 2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one?
2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one has a molecular weight of 183.21 g/mol, XLogP of -2.29, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-4a,5,6,7,8,8a-hexahydro-3H-pteridin-4-one is sourced from PubChem (CID 45099864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).