5,8-dihydro-1H-pteridine-2,6,7-trione

C6H4N4O3 — CID 53422950

IUPAC5,8-dihydro-1H-pteridine-2,6,7-trione
SMILESO=c1ncc2[nH]c(=O)c(=O)[nH]c2[nH]1
InChIInChI=1S/C6H4N4O3/c11-4-5(12)9-3-2(8-4)1-7-6(13)10-3/h1H,(H,8,11)(H2,7,9,10,12,13)
InChIKeyYTQVBDVNLXWPPV-UHFFFAOYSA-N
MW180.12 g/mol
LogP-1.70
Rot. Bonds

About 5,8-dihydro-1H-pteridine-2,6,7-trione

5,8-dihydro-1H-pteridine-2,6,7-trione (PubChem CID 53422950) has the molecular formula C6H4N4O3 and a molecular weight of 180.12 g/mol. Its IUPAC name is 5,8-dihydro-1H-pteridine-2,6,7-trione.

Molecular Properties

Compound Name5,8-dihydro-1H-pteridine-2,6,7-trione
PubChem CID53422950
Molecular FormulaC6H4N4O3
Molecular Weight180.12 g/mol
Exact Mass180.03
IUPAC Name5,8-dihydro-1H-pteridine-2,6,7-trione
SMILESO=c1ncc2[nH]c(=O)c(=O)[nH]c2[nH]1
InChIInChI=1S/C6H4N4O3/c11-4-5(12)9-3-2(8-4)1-7-6(13)10-3/h1H,(H,8,11)(H2,7,9,10,12,13)
InChIKeyYTQVBDVNLXWPPV-UHFFFAOYSA-N
XLogP-1.70
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5,8-dihydro-1H-pteridine-2,6,7-trione?
The IUPAC name of 5,8-dihydro-1H-pteridine-2,6,7-trione (CID 53422950) is 5,8-dihydro-1H-pteridine-2,6,7-trione.
What is the SMILES notation for 5,8-dihydro-1H-pteridine-2,6,7-trione?
The canonical SMILES for 5,8-dihydro-1H-pteridine-2,6,7-trione is O=c1ncc2[nH]c(=O)c(=O)[nH]c2[nH]1.
What is the InChIKey of 5,8-dihydro-1H-pteridine-2,6,7-trione?
The InChIKey is YTQVBDVNLXWPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O3/c11-4-5(12)9-3-2(8-4)1-7-6(13)10-3/h1H,(H,8,11)(H2,7,9,10,12,13).
What are the key properties of 5,8-dihydro-1H-pteridine-2,6,7-trione?
5,8-dihydro-1H-pteridine-2,6,7-trione has a molecular weight of 180.12 g/mol, XLogP of -1.70, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydro-1H-pteridine-2,6,7-trione is sourced from PubChem (CID 53422950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).