S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)

C122H141F5N25O30P5S5 — CID 159258168

About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) (PubChem CID 159258168) has the molecular formula C122H141F5N25O30P5S5 and a molecular weight of 2847.81 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate).

Molecular Properties

• Compound Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)
• PubChem CID: 159258168
• Molecular Formula: C122H141F5N25O30P5S5
• Molecular Weight: 2847.81 g/mol
• Exact Mass: 2845.75
• IUPAC Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)
• SMILES: C=CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)C2CCC2)cc1F.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccccc2)cc1F
• InChI: InChI=1S/2C26H29FN5O6PS.C25H27FN5O6PS.C23H29FN5O6PS.C22H27FN5O6PS/c2*1-17-3-7-20(8-4-17)25(34)40-12-11-37-39(35,38-14-19-6-5-18(2)21(27)13-19)16-36-10-9-32-15-29-22-23(32)30-26(28)31-24(22)33;1-17-7-8-18(13-20(17)26)14-37-38(34,36-11-12-39-24(33)19-5-3-2-4-6-19)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32;1-15-5-6-16(11-18(15)24)12-35-36(32,34-9-10-37-22(31)17-3-2-4-17)14-33-8-7-29-13-26-19-20(29)27-23(25)28-21(19)30;1-3-4-18(29)36-10-9-33-35(31,34-12-16-6-5-15(2)17(23)11-16)14-32-8-7-28-13-25-19-20(28)26-22(24)27-21(19)30/h2*3-8,13,15H,9-12,14,16H2,1-2H3,(H3,28,30,31,33);2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32);5-6,11,13,17H,2-4,7-10,12,14H2,1H3,(H3,25,27,28,30);3,5-6,11,13H,1,4,7-10,12,14H2,2H3,(H3,24,26,27,30)
• InChIKey: KWEBHTSZRVPQCG-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 757.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 55
• Rotatable Bonds: 66
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2847.81
LogP ≤ 5	19.98
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-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)?

The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) (CID 159258168) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate).

What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)?

The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) is C=CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)C2CCC2)cc1F.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccccc2)cc1F.

What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)?

The InChIKey is KWEBHTSZRVPQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H29FN5O6PS.C25H27FN5O6PS.C23H29FN5O6PS.C22H27FN5O6PS/c2*1-17-3-7-20(8-4-17)25(34)40-12-11-37-39(35,38-14-19-6-5-18(2)21(27)13-19)16-36-10-9-32-15-29-22-23(32)30-26(28)31-24(22)33;1-17-7-8-18(13-20(17)26)14-37-38(34,36-11-12-39-24(33)19-5-3-2-4-6-19)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32;1-15-5-6-16(11-18(15)24)12-35-36(32,34-9-10-37-22(31)17-3-2-4-17)14-33-8-7-29-13-26-19-20(29)27-23(25)28-21(19)30;1-3-4-18(29)36-10-9-33-35(31,34-12-16-6-5-15(2)17(23)11-16)14-32-8-7-28-13-25-19-20(28)26-22(24)27-21(19)30/h2*3-8,13,15H,9-12,14,16H2,1-2H3,(H3,28,30,31,33);2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32);5-6,11,13,17H,2-4,7-10,12,14H2,1H3,(H3,25,27,28,30);3,5-6,11,13H,1,4,7-10,12,14H2,2H3,(H3,24,26,27,30).

What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)?

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) has a molecular weight of 2847.81 g/mol, XLogP of 19.98, 66 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-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) is sourced from PubChem (CID 159258168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).