2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione

C8H9N5O3 — CID 91824302

IUPAC2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione
SMILESCn1c(N)nc2c([nH]c(=O)c(=O)n2C)c1=O
InChIInChI=1S/C8H9N5O3/c1-12-4-3(10-5(14)7(12)16)6(15)13(2)8(9)11-4/h1-2H3,(H2,9,11)(H,10,14)
InChIKeyGTUHLTAKGAZGMY-UHFFFAOYSA-N
MW223.19 g/mol
LogP-2.10
Rot. Bonds

About 2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione

2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione (PubChem CID 91824302) has the molecular formula C8H9N5O3 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione.

Molecular Properties

Compound Name2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione
PubChem CID91824302
Molecular FormulaC8H9N5O3
Molecular Weight223.19 g/mol
Exact Mass223.07
IUPAC Name2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione
SMILESCn1c(N)nc2c([nH]c(=O)c(=O)n2C)c1=O
InChIInChI=1S/C8H9N5O3/c1-12-4-3(10-5(14)7(12)16)6(15)13(2)8(9)11-4/h1-2H3,(H2,9,11)(H,10,14)
InChIKeyGTUHLTAKGAZGMY-UHFFFAOYSA-N
XLogP-2.10
TPSA115.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-2.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione?
The IUPAC name of 2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione (CID 91824302) is 2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione.
What is the SMILES notation for 2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione?
The canonical SMILES for 2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione is Cn1c(N)nc2c([nH]c(=O)c(=O)n2C)c1=O.
What is the InChIKey of 2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione?
The InChIKey is GTUHLTAKGAZGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3/c1-12-4-3(10-5(14)7(12)16)6(15)13(2)8(9)11-4/h1-2H3,(H2,9,11)(H,10,14).
What are the key properties of 2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione?
2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione has a molecular weight of 223.19 g/mol, XLogP of -2.10, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,8-dimethyl-5H-pteridine-4,6,7-trione is sourced from PubChem (CID 91824302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).