2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione

C7H6N4O3S — CID 137001964

IUPAC2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione
SMILESCSc1nc2[nH]c(=O)c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C7H6N4O3S/c1-15-7-10-3-2(4(12)11-7)8-5(13)6(14)9-3/h1H3,(H,8,13)(H2,9,10,11,12,14)
InChIKeyPOISTCRMXXZHCV-UHFFFAOYSA-N
MW226.22 g/mol
LogP-0.98
Rot. Bonds1

About 2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione

2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione (PubChem CID 137001964) has the molecular formula C7H6N4O3S and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione.

Molecular Properties

Compound Name2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione
PubChem CID137001964
Molecular FormulaC7H6N4O3S
Molecular Weight226.22 g/mol
Exact Mass226.02
IUPAC Name2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione
SMILESCSc1nc2[nH]c(=O)c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C7H6N4O3S/c1-15-7-10-3-2(4(12)11-7)8-5(13)6(14)9-3/h1H3,(H,8,13)(H2,9,10,11,12,14)
InChIKeyPOISTCRMXXZHCV-UHFFFAOYSA-N
XLogP-0.98
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione?
The IUPAC name of 2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione (CID 137001964) is 2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione.
What is the SMILES notation for 2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione?
The canonical SMILES for 2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione is CSc1nc2[nH]c(=O)c(=O)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione?
The InChIKey is POISTCRMXXZHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3S/c1-15-7-10-3-2(4(12)11-7)8-5(13)6(14)9-3/h1H3,(H,8,13)(H2,9,10,11,12,14).
What are the key properties of 2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione?
2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione has a molecular weight of 226.22 g/mol, XLogP of -0.98, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione is sourced from PubChem (CID 137001964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).