2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione

C36H39Br3N8O6S2 — CID 157269031

IUPAC2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCC(C)(Br)C=O.Cn1c(=O)c2c([nH]c(=S)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c(=O)c2c(nc(SC(C)(C)C=O)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C18H19BrN4O3S.C14H13BrN4O2S.C4H7BrO/c1-18(2,10-24)27-16-20-14-13(15(25)22(4)17(26)21(14)3)23(16)9-11-6-5-7-12(19)8-11;1-17-11-10(12(20)18(2)14(17)21)19(13(22)16-11)7-8-4-3-5-9(15)6-8;1-4(2,5)3-6/h5-8,10H,9H2,1-4H3;3-6H,7H2,1-2H3,(H,16,22);3H,1-2H3
InChIKeyAYHYFNNLGHFEMX-UHFFFAOYSA-N
MW983.60 g/mol
LogP5.58
Rot. Bonds8

About 2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione

2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 157269031) has the molecular formula C36H39Br3N8O6S2 and a molecular weight of 983.60 g/mol. Its IUPAC name is 2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID157269031
Molecular FormulaC36H39Br3N8O6S2
Molecular Weight983.60 g/mol
Exact Mass980.00
IUPAC Name2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCC(C)(Br)C=O.Cn1c(=O)c2c([nH]c(=S)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c(=O)c2c(nc(SC(C)(C)C=O)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C18H19BrN4O3S.C14H13BrN4O2S.C4H7BrO/c1-18(2,10-24)27-16-20-14-13(15(25)22(4)17(26)21(14)3)23(16)9-11-6-5-7-12(19)8-11;1-17-11-10(12(20)18(2)14(17)21)19(13(22)16-11)7-8-4-3-5-9(15)6-8;1-4(2,5)3-6/h5-8,10H,9H2,1-4H3;3-6H,7H2,1-2H3,(H,16,22);3H,1-2H3
InChIKeyAYHYFNNLGHFEMX-UHFFFAOYSA-N
XLogP5.58
TPSA160.68 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione (CID 157269031) is 2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione is CC(C)(Br)C=O.Cn1c(=O)c2c([nH]c(=S)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c(=O)c2c(nc(SC(C)(C)C=O)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is AYHYFNNLGHFEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3S.C14H13BrN4O2S.C4H7BrO/c1-18(2,10-24)27-16-20-14-13(15(25)22(4)17(26)21(14)3)23(16)9-11-6-5-7-12(19)8-11;1-17-11-10(12(20)18(2)14(17)21)19(13(22)16-11)7-8-4-3-5-9(15)6-8;1-4(2,5)3-6/h5-8,10H,9H2,1-4H3;3-6H,7H2,1-2H3,(H,16,22);3H,1-2H3.
What are the key properties of 2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 983.60 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 157269031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).