S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate

C109H131Br5N25O30P5S5 — CID 159985304

About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate (PubChem CID 159985304) has the molecular formula C109H131Br5N25O30P5S5 and a molecular weight of 2986.12 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate.

Molecular Properties

• Compound Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate
• PubChem CID: 159985304
• Molecular Formula: C109H131Br5N25O30P5S5
• Molecular Weight: 2986.12 g/mol
• Exact Mass: 2979.27
• IUPAC Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate
• SMILES: C=CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.CC(C)(C)C(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.Nc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)C2CCC2)OCc2cccc(Br)c2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)c2ccccc2)OCc2cccc(Br)c2)c(=O)[nH]1
• InChI: InChI=1S/C24H25BrN5O6PS.C22H27BrN5O6PS.C22H29BrN5O6PS.C21H25BrN5O6PS.C20H25BrN5O6PS/c25-19-8-4-5-17(13-19)14-36-37(33,35-11-12-38-23(32)18-6-2-1-3-7-18)16-34-10-9-30-15-27-20-21(30)28-24(26)29-22(20)31;23-17-6-1-3-15(11-17)12-34-35(31,33-9-10-36-21(30)16-4-2-5-16)14-32-8-7-28-13-25-18-19(28)26-22(24)27-20(18)29;1-22(2,3)20(30)36-10-9-33-35(31,34-12-15-5-4-6-16(23)11-15)14-32-8-7-28-13-25-17-18(28)26-21(24)27-19(17)29;1-2-4-17(28)35-10-9-32-34(30,33-12-15-5-3-6-16(22)11-15)14-31-8-7-27-13-24-18-19(27)25-21(23)26-20(18)29;1-2-16(27)34-9-8-31-33(29,32-11-14-4-3-5-15(21)10-14)13-30-7-6-26-12-23-17-18(26)24-20(22)25-19(17)28/h1-8,13,15H,9-12,14,16H2,(H3,26,28,29,31);1,3,6,11,13,16H,2,4-5,7-10,12,14H2,(H3,24,26,27,29);4-6,11,13H,7-10,12,14H2,1-3H3,(H3,24,26,27,29);2-3,5-6,11,13H,1,4,7-10,12,14H2,(H3,23,25,26,29);3-5,10,12H,2,6-9,11,13H2,1H3,(H3,22,24,25,28)
• InChIKey: OGGIUZCQDXBLRF-UHFFFAOYSA-N
• XLogP: 19.77
• TPSA: 757.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 55
• Rotatable Bonds: 65
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2986.12
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate?

The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate (CID 159985304) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate.

What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate?

The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate is C=CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.CC(C)(C)C(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.Nc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)C2CCC2)OCc2cccc(Br)c2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)c2ccccc2)OCc2cccc(Br)c2)c(=O)[nH]1.

What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate?

The InChIKey is OGGIUZCQDXBLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN5O6PS.C22H27BrN5O6PS.C22H29BrN5O6PS.C21H25BrN5O6PS.C20H25BrN5O6PS/c25-19-8-4-5-17(13-19)14-36-37(33,35-11-12-38-23(32)18-6-2-1-3-7-18)16-34-10-9-30-15-27-20-21(30)28-24(26)29-22(20)31;23-17-6-1-3-15(11-17)12-34-35(31,33-9-10-36-21(30)16-4-2-5-16)14-32-8-7-28-13-25-18-19(28)26-22(24)27-20(18)29;1-22(2,3)20(30)36-10-9-33-35(31,34-12-15-5-4-6-16(23)11-15)14-32-8-7-28-13-25-17-18(28)26-21(24)27-19(17)29;1-2-4-17(28)35-10-9-32-34(30,33-12-15-5-3-6-16(22)11-15)14-31-8-7-27-13-24-18-19(27)25-21(23)26-20(18)29;1-2-16(27)34-9-8-31-33(29,32-11-14-4-3-5-15(21)10-14)13-30-7-6-26-12-23-17-18(26)24-20(22)25-19(17)28/h1-8,13,15H,9-12,14,16H2,(H3,26,28,29,31);1,3,6,11,13,16H,2,4-5,7-10,12,14H2,(H3,24,26,27,29);4-6,11,13H,7-10,12,14H2,1-3H3,(H3,24,26,27,29);2-3,5-6,11,13H,1,4,7-10,12,14H2,(H3,23,25,26,29);3-5,10,12H,2,6-9,11,13H2,1H3,(H3,22,24,25,28).

What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate?

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate has a molecular weight of 2986.12 g/mol, XLogP of 19.77, 65 rotatable bonds, 10 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] propanethioate is sourced from PubChem (CID 159985304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).