8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine

C14H10BrN5O2S — CID 67188811

IUPAC8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(SC3=COC(c4ccccc4Br)O3)[nH]c12
InChIInChI=1S/C14H10BrN5O2S/c15-8-4-2-1-3-7(8)13-21-5-9(22-13)23-14-19-10-11(16)17-6-18-12(10)20-14/h1-6,13H,(H3,16,17,18,19,20)
InChIKeyOAYZCOJTVNTZCO-UHFFFAOYSA-N
MW392.24 g/mol
LogP3.33
Rot. Bonds3

About 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine

8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine (PubChem CID 67188811) has the molecular formula C14H10BrN5O2S and a molecular weight of 392.24 g/mol. Its IUPAC name is 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine
PubChem CID67188811
Molecular FormulaC14H10BrN5O2S
Molecular Weight392.24 g/mol
Exact Mass390.97
IUPAC Name8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(SC3=COC(c4ccccc4Br)O3)[nH]c12
InChIInChI=1S/C14H10BrN5O2S/c15-8-4-2-1-3-7(8)13-21-5-9(22-13)23-14-19-10-11(16)17-6-18-12(10)20-14/h1-6,13H,(H3,16,17,18,19,20)
InChIKeyOAYZCOJTVNTZCO-UHFFFAOYSA-N
XLogP3.33
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine?
The IUPAC name of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine (CID 67188811) is 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine.
What is the SMILES notation for 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine?
The canonical SMILES for 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine is Nc1ncnc2nc(SC3=COC(c4ccccc4Br)O3)[nH]c12.
What is the InChIKey of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine?
The InChIKey is OAYZCOJTVNTZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5O2S/c15-8-4-2-1-3-7(8)13-21-5-9(22-13)23-14-19-10-11(16)17-6-18-12(10)20-14/h1-6,13H,(H3,16,17,18,19,20).
What are the key properties of 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine?
8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine has a molecular weight of 392.24 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(2-bromophenyl)-1,3-dioxol-4-yl]sulfanyl]-7H-purin-6-amine is sourced from PubChem (CID 67188811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).