8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione

C17H17BrN4O4S — CID 5298822

IUPAC8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(SCc2cc3c(cc2Br)OCO3)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H17BrN4O4S/c1-4-22-13-14(20(2)17(24)21(3)15(13)23)19-16(22)27-7-9-5-11-12(6-10(9)18)26-8-25-11/h5-6H,4,7-8H2,1-3H3
InChIKeyMDMMBEXVYCJFMR-UHFFFAOYSA-N
MW453.32 g/mol
LogP2.24
Rot. Bonds4

About 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione

8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione (PubChem CID 5298822) has the molecular formula C17H17BrN4O4S and a molecular weight of 453.32 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
PubChem CID5298822
Molecular FormulaC17H17BrN4O4S
Molecular Weight453.32 g/mol
Exact Mass452.02
IUPAC Name8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(SCc2cc3c(cc2Br)OCO3)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H17BrN4O4S/c1-4-22-13-14(20(2)17(24)21(3)15(13)23)19-16(22)27-7-9-5-11-12(6-10(9)18)26-8-25-11/h5-6H,4,7-8H2,1-3H3
InChIKeyMDMMBEXVYCJFMR-UHFFFAOYSA-N
XLogP2.24
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 1348125
7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 892910
7-ethyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3186650
N'-acetyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetohydrazide
CID 3178475
N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246
7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
CID 3418838
8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074168
7-ethyl-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3178461
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 41361138
benzyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 651627

Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione (CID 5298822) is 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione is CCn1c(SCc2cc3c(cc2Br)OCO3)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is MDMMBEXVYCJFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O4S/c1-4-22-13-14(20(2)17(24)21(3)15(13)23)19-16(22)27-7-9-5-11-12(6-10(9)18)26-8-25-11/h5-6H,4,7-8H2,1-3H3.
What are the key properties of 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione?
8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 453.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-7-ethyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 5298822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).