9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine

C45H49Br4N15O6S3 — CID 161425676

IUPAC9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine
SMILESBrCCBr.COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCBr)c1.COc1ccc(OC)c(Sc2nc3ncnc(N)c3[nH]2)c1.[H]/N=c1\ncn(CCBr)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C15H16BrN5O2S.C13H13N5O2S.C2H4Br2/c1-22-9-3-4-10(23-2)11(7-9)24-15-19-12-13(17)18-8-21(6-5-16)14(12)20-15;1-22-9-3-4-10(23-2)11(7-9)24-15-20-12-13(17)18-8-19-14(12)21(15)6-5-16;1-19-7-3-4-8(20-2)9(5-7)21-13-17-10-11(14)15-6-16-12(10)18-13;3-1-2-4/h3-4,7-8,17H,5-6H2,1-2H3,(H,19,20);3-4,7-8H,5-6H2,1-2H3,(H2,17,18,19);3-6H,1-2H3,(H3,14,15,16,17,18);1-2H2/b17-13-;;;
InChIKeyCEHQTCHLIUWZAY-BYGZXUDRSA-N
MW1311.80 g/mol
LogP9.65
Rot. Bonds17

About 9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine

9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine (PubChem CID 161425676) has the molecular formula C45H49Br4N15O6S3 and a molecular weight of 1311.80 g/mol. Its IUPAC name is 9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine.

Molecular Properties

Compound Name9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine
PubChem CID161425676
Molecular FormulaC45H49Br4N15O6S3
Molecular Weight1311.80 g/mol
Exact Mass1306.99
IUPAC Name9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine
SMILESBrCCBr.COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCBr)c1.COc1ccc(OC)c(Sc2nc3ncnc(N)c3[nH]2)c1.[H]/N=c1\ncn(CCBr)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C15H16BrN5O2S.C13H13N5O2S.C2H4Br2/c1-22-9-3-4-10(23-2)11(7-9)24-15-19-12-13(17)18-8-21(6-5-16)14(12)20-15;1-22-9-3-4-10(23-2)11(7-9)24-15-20-12-13(17)18-8-19-14(12)21(15)6-5-16;1-19-7-3-4-8(20-2)9(5-7)21-13-17-10-11(14)15-6-16-12(10)18-13;3-1-2-4/h3-4,7-8,17H,5-6H2,1-2H3,(H,19,20);3-4,7-8H,5-6H2,1-2H3,(H2,17,18,19);3-6H,1-2H3,(H3,14,15,16,17,18);1-2H2/b17-13-;;;
InChIKeyCEHQTCHLIUWZAY-BYGZXUDRSA-N
XLogP9.65
TPSA275.83 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.80
LogP ≤ 59.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine?
The IUPAC name of 9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine (CID 161425676) is 9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine.
What is the SMILES notation for 9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine?
The canonical SMILES for 9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine is BrCCBr.COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCBr)c1.COc1ccc(OC)c(Sc2nc3ncnc(N)c3[nH]2)c1.[H]/N=c1\ncn(CCBr)c2nc(Sc3cc(OC)ccc3OC)[nH]c12.
What is the InChIKey of 9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine?
The InChIKey is CEHQTCHLIUWZAY-BYGZXUDRSA-N. The full InChI is InChI=1S/2C15H16BrN5O2S.C13H13N5O2S.C2H4Br2/c1-22-9-3-4-10(23-2)11(7-9)24-15-19-12-13(17)18-8-21(6-5-16)14(12)20-15;1-22-9-3-4-10(23-2)11(7-9)24-15-20-12-13(17)18-8-19-14(12)21(15)6-5-16;1-19-7-3-4-8(20-2)9(5-7)21-13-17-10-11(14)15-6-16-12(10)18-13;3-1-2-4/h3-4,7-8,17H,5-6H2,1-2H3,(H,19,20);3-4,7-8H,5-6H2,1-2H3,(H2,17,18,19);3-6H,1-2H3,(H3,14,15,16,17,18);1-2H2/b17-13-;;;.
What are the key properties of 9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine?
9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine has a molecular weight of 1311.80 g/mol, XLogP of 9.65, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine is sourced from PubChem (CID 161425676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).