8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione

C16H17N5O4S — CID 155514100

IUPAC8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1ccc(/C(CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)=N\O)cc1
InChIInChI=1S/C16H17N5O4S/c1-20-13-12(14(22)21(2)16(20)23)17-15(18-13)26-8-11(19-24)9-4-6-10(25-3)7-5-9/h4-7,24H,8H2,1-3H3,(H,17,18)/b19-11-
InChIKeyWPMCLNWINMKXCA-ODLFYWEKSA-N
MW375.41 g/mol
LogP0.94
Rot. Bonds5

About 8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione

8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 155514100) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID155514100
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1ccc(/C(CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)=N\O)cc1
InChIInChI=1S/C16H17N5O4S/c1-20-13-12(14(22)21(2)16(20)23)17-15(18-13)26-8-11(19-24)9-4-6-10(25-3)7-5-9/h4-7,24H,8H2,1-3H3,(H,17,18)/b19-11-
InChIKeyWPMCLNWINMKXCA-ODLFYWEKSA-N
XLogP0.94
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione (CID 155514100) is 8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione is COc1ccc(/C(CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)=N\O)cc1.
What is the InChIKey of 8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is WPMCLNWINMKXCA-ODLFYWEKSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-20-13-12(14(22)21(2)16(20)23)17-15(18-13)26-8-11(19-24)9-4-6-10(25-3)7-5-9/h4-7,24H,8H2,1-3H3,(H,17,18)/b19-11-.
What are the key properties of 8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 375.41 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 155514100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).