S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)

C95H106ClF3N20O25P4S4 — CID 157065786

About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) (PubChem CID 157065786) has the molecular formula C95H106ClF3N20O25P4S4 and a molecular weight of 2272.62 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate).

Molecular Properties

• Compound Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)
• PubChem CID: 157065786
• Molecular Formula: C95H106ClF3N20O25P4S4
• Molecular Weight: 2272.62 g/mol
• Exact Mass: 2270.51
• IUPAC Name: S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)
• SMILES: CC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.COc1cc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)ccc1C.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1
• InChI: InChI=1S/C26H29FN5O7PS.2C25H27FN5O6PS.C19H23ClN5O6PS/c1-17-6-7-19(13-21(17)36-2)25(34)41-11-10-38-40(35,39-14-18-4-3-5-20(27)12-18)16-37-9-8-32-15-29-22-23(32)30-26(28)31-24(22)33;2*1-17-5-7-19(8-6-17)24(33)39-12-11-36-38(34,37-14-18-3-2-4-20(26)13-18)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32;1-13(26)33-8-7-30-32(28,31-10-14-3-2-4-15(20)9-14)12-29-6-5-25-11-22-16-17(25)23-19(21)24-18(16)27/h3-7,12-13,15H,8-11,14,16H2,1-2H3,(H3,28,30,31,33);2*2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32);2-4,9,11H,5-8,10,12H2,1H3,(H3,21,23,24,27)
• InChIKey: ABVYAEBQNOZTEI-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 614.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 45
• Rotatable Bonds: 52
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2272.62
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)?

The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) (CID 157065786) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate).

What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)?

The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) is CC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.COc1cc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)ccc1C.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1.

What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)?

The InChIKey is ABVYAEBQNOZTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN5O7PS.2C25H27FN5O6PS.C19H23ClN5O6PS/c1-17-6-7-19(13-21(17)36-2)25(34)41-11-10-38-40(35,39-14-18-4-3-5-20(27)12-18)16-37-9-8-32-15-29-22-23(32)30-26(28)31-24(22)33;2*1-17-5-7-19(8-6-17)24(33)39-12-11-36-38(34,37-14-18-3-2-4-20(26)13-18)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32;1-13(26)33-8-7-30-32(28,31-10-14-3-2-4-15(20)9-14)12-29-6-5-25-11-22-16-17(25)23-19(21)24-18(16)27/h3-7,12-13,15H,8-11,14,16H2,1-2H3,(H3,28,30,31,33);2*2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32);2-4,9,11H,5-8,10,12H2,1H3,(H3,21,23,24,27).

What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)?

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) has a molecular weight of 2272.62 g/mol, XLogP of 15.41, 52 rotatable bonds, 8 hydrogen bond donors, and 45 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-chlorophenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate) is sourced from PubChem (CID 157065786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).