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

C9H12N4O3S — CID 145022040

IUPACethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione
SMILESCC.CSc1nc2[nH]c(=O)c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C7H6N4O3S.C2H6/c1-15-7-10-3-2(4(12)11-7)8-5(13)6(14)9-3;1-2/h1H3,(H,8,13)(H2,9,10,11,12,14);1-2H3
InChIKeySCEXXAMFGDQJGD-UHFFFAOYSA-N
MW256.29 g/mol
LogP0.05
Rot. Bonds1

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

ethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione (PubChem CID 145022040) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is ethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione.

Molecular Properties

Compound Nameethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione
PubChem CID145022040
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Nameethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione
SMILESCC.CSc1nc2[nH]c(=O)c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C7H6N4O3S.C2H6/c1-15-7-10-3-2(4(12)11-7)8-5(13)6(14)9-3;1-2/h1H3,(H,8,13)(H2,9,10,11,12,14);1-2H3
InChIKeySCEXXAMFGDQJGD-UHFFFAOYSA-N
XLogP0.05
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.05
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 ethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione?
The IUPAC name of ethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione (CID 145022040) is ethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione.
What is the SMILES notation for ethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione?
The canonical SMILES for ethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione is CC.CSc1nc2[nH]c(=O)c(=O)[nH]c2c(=O)[nH]1.
What is the InChIKey of ethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione?
The InChIKey is SCEXXAMFGDQJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3S.C2H6/c1-15-7-10-3-2(4(12)11-7)8-5(13)6(14)9-3;1-2/h1H3,(H,8,13)(H2,9,10,11,12,14);1-2H3.
What are the key properties of ethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione?
ethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione has a molecular weight of 256.29 g/mol, XLogP of 0.05, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione is sourced from PubChem (CID 145022040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).