1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione

C9H9N5O3 — CID 135867728

IUPAC1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione
SMILESCC(=O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1
InChIInChI=1S/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2H2,1H3,(H4,10,11,13,14,17)
InChIKeyWAIMTWRHMGIREN-UHFFFAOYSA-N
MW235.20 g/mol
LogP-0.99
Rot. Bonds2

About 1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione

1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione (PubChem CID 135867728) has the molecular formula C9H9N5O3 and a molecular weight of 235.20 g/mol. Its IUPAC name is 1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione
PubChem CID135867728
Molecular FormulaC9H9N5O3
Molecular Weight235.20 g/mol
Exact Mass235.07
IUPAC Name1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione
SMILESCC(=O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1
InChIInChI=1S/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2H2,1H3,(H4,10,11,13,14,17)
InChIKeyWAIMTWRHMGIREN-UHFFFAOYSA-N
XLogP-0.99
TPSA130.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione?
The IUPAC name of 1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione (CID 135867728) is 1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione.
What is the SMILES notation for 1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione?
The canonical SMILES for 1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione is CC(=O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1.
What is the InChIKey of 1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione?
The InChIKey is WAIMTWRHMGIREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2H2,1H3,(H4,10,11,13,14,17).
What are the key properties of 1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione?
1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione has a molecular weight of 235.20 g/mol, XLogP of -0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)propane-1,2-dione is sourced from PubChem (CID 135867728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).