6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione

C13H10N4O4S — CID 137200096

IUPAC6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione
SMILESCn1c(=O)[nH]c(=O)c2nc(/C=C(\O)c3cccs3)c(=O)[nH]c21
InChIInChI=1S/C13H10N4O4S/c1-17-10-9(12(20)16-13(17)21)14-6(11(19)15-10)5-7(18)8-3-2-4-22-8/h2-5,18H,1H3,(H,15,19)(H,16,20,21)/b7-5-
InChIKeyJOJQXGNSQCVEDO-ALCCZGGFSA-N
MW318.31 g/mol
LogP0.43
Rot. Bonds2

About 6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione

6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione (PubChem CID 137200096) has the molecular formula C13H10N4O4S and a molecular weight of 318.31 g/mol. Its IUPAC name is 6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione.

Molecular Properties

Compound Name6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione
PubChem CID137200096
Molecular FormulaC13H10N4O4S
Molecular Weight318.31 g/mol
Exact Mass318.04
IUPAC Name6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione
SMILESCn1c(=O)[nH]c(=O)c2nc(/C=C(\O)c3cccs3)c(=O)[nH]c21
InChIInChI=1S/C13H10N4O4S/c1-17-10-9(12(20)16-13(17)21)14-6(11(19)15-10)5-7(18)8-3-2-4-22-8/h2-5,18H,1H3,(H,15,19)(H,16,20,21)/b7-5-
InChIKeyJOJQXGNSQCVEDO-ALCCZGGFSA-N
XLogP0.43
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione?
The IUPAC name of 6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione (CID 137200096) is 6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione.
What is the SMILES notation for 6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione?
The canonical SMILES for 6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione is Cn1c(=O)[nH]c(=O)c2nc(/C=C(\O)c3cccs3)c(=O)[nH]c21.
What is the InChIKey of 6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione?
The InChIKey is JOJQXGNSQCVEDO-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H10N4O4S/c1-17-10-9(12(20)16-13(17)21)14-6(11(19)15-10)5-7(18)8-3-2-4-22-8/h2-5,18H,1H3,(H,15,19)(H,16,20,21)/b7-5-.
What are the key properties of 6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione?
6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione has a molecular weight of 318.31 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione is sourced from PubChem (CID 137200096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).