8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane

C42H34Br7N15O6S3 — CID 157084729

IUPAC8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane
SMILESBrCCBr.Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCBr.Nc1ncnc2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.[H]/N=c1\ncn(CCBr)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/2C14H11Br2N5O2S.C12H8BrN5O2S.C2H4Br2/c15-1-2-21-5-18-12(17)11-13(21)20-14(19-11)24-10-4-9-8(3-7(10)16)22-6-23-9;15-1-2-21-13-11(12(17)18-5-19-13)20-14(21)24-10-4-9-8(3-7(10)16)22-6-23-9;13-5-1-6-7(20-4-19-6)2-8(5)21-12-17-9-10(14)15-3-16-11(9)18-12;3-1-2-4/h3-5,17H,1-2,6H2,(H,19,20);3-5H,1-2,6H2,(H2,17,18,19);1-3H,4H2,(H3,14,15,16,17,18);1-2H2/b17-12-;;;
InChIKeyNSXFAIPIEDOHEP-NDOZRWCBSA-N
MW1500.36 g/mol
LogP11.08
Rot. Bonds11

About 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane (PubChem CID 157084729) has the molecular formula C42H34Br7N15O6S3 and a molecular weight of 1500.36 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane.

Molecular Properties

Compound Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane
PubChem CID157084729
Molecular FormulaC42H34Br7N15O6S3
Molecular Weight1500.36 g/mol
Exact Mass1492.63
IUPAC Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane
SMILESBrCCBr.Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCBr.Nc1ncnc2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.[H]/N=c1\ncn(CCBr)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/2C14H11Br2N5O2S.C12H8BrN5O2S.C2H4Br2/c15-1-2-21-5-18-12(17)11-13(21)20-14(19-11)24-10-4-9-8(3-7(10)16)22-6-23-9;15-1-2-21-13-11(12(17)18-5-19-13)20-14(21)24-10-4-9-8(3-7(10)16)22-6-23-9;13-5-1-6-7(20-4-19-6)2-8(5)21-12-17-9-10(14)15-3-16-11(9)18-12;3-1-2-4/h3-5,17H,1-2,6H2,(H,19,20);3-5H,1-2,6H2,(H2,17,18,19);1-3H,4H2,(H3,14,15,16,17,18);1-2H2/b17-12-;;;
InChIKeyNSXFAIPIEDOHEP-NDOZRWCBSA-N
XLogP11.08
TPSA275.83 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001500.36
LogP ≤ 511.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane?
The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane (CID 157084729) is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane.
What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane?
The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane is BrCCBr.Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCBr.Nc1ncnc2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.[H]/N=c1\ncn(CCBr)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.
What is the InChIKey of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane?
The InChIKey is NSXFAIPIEDOHEP-NDOZRWCBSA-N. The full InChI is InChI=1S/2C14H11Br2N5O2S.C12H8BrN5O2S.C2H4Br2/c15-1-2-21-5-18-12(17)11-13(21)20-14(19-11)24-10-4-9-8(3-7(10)16)22-6-23-9;15-1-2-21-13-11(12(17)18-5-19-13)20-14(21)24-10-4-9-8(3-7(10)16)22-6-23-9;13-5-1-6-7(20-4-19-6)2-8(5)21-12-17-9-10(14)15-3-16-11(9)18-12;3-1-2-4/h3-5,17H,1-2,6H2,(H,19,20);3-5H,1-2,6H2,(H2,17,18,19);1-3H,4H2,(H3,14,15,16,17,18);1-2H2/b17-12-;;;.
What are the key properties of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane?
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane has a molecular weight of 1500.36 g/mol, XLogP of 11.08, 11 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-bromoethyl)purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-(2-bromoethyl)-7H-purin-6-imine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine;1,2-dibromoethane is sourced from PubChem (CID 157084729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).