[(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate

C25H40ClF3N5O10P3S2 — CID 162618148

About [(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate

[(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate (PubChem CID 162618148) has the molecular formula C25H40ClF3N5O10P3S2 and a molecular weight of 820.12 g/mol. Its IUPAC name is [(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate.

Molecular Properties

• Compound Name: [(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate
• PubChem CID: 162618148
• Molecular Formula: C25H40ClF3N5O10P3S2
• Molecular Weight: 820.12 g/mol
• Exact Mass: 819.11
• IUPAC Name: [(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate
• SMILES: COP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NCCSC)nc(SCCC(F)(F)F)nc32)C2(CC2)C1C)OP(=O)(OC)C(C)(Cl)P(=O)(OC)OC
• InChI: InChI=1S/C25H40ClF3N5O10P3S2/c1-16-17(14-42-47(37,41-6)44-46(36,40-5)23(2,26)45(35,38-3)39-4)43-21(24(16)8-9-24)34-15-31-18-19(30-11-13-48-7)32-22(33-20(18)34)49-12-10-25(27,28)29/h15-17,21H,8-14H2,1-7H3,(H,30,32,33)/t16?,17-,21-,23?,46?,47?/m1/s1
• InChIKey: ZVPJXYXWPATHAJ-ZBMSHQHCSA-N
• XLogP: 7.99
• TPSA: 171.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.12
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate?

The IUPAC name of [(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate (CID 162618148) is [(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate.

What is the SMILES notation for [(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate?

The canonical SMILES for [(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate is COP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NCCSC)nc(SCCC(F)(F)F)nc32)C2(CC2)C1C)OP(=O)(OC)C(C)(Cl)P(=O)(OC)OC.

What is the InChIKey of [(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate?

The InChIKey is ZVPJXYXWPATHAJ-ZBMSHQHCSA-N. The full InChI is InChI=1S/C25H40ClF3N5O10P3S2/c1-16-17(14-42-47(37,41-6)44-46(36,40-5)23(2,26)45(35,38-3)39-4)43-21(24(16)8-9-24)34-15-31-18-19(30-11-13-48-7)32-22(33-20(18)34)49-12-10-25(27,28)29/h15-17,21H,8-14H2,1-7H3,(H,30,32,33)/t16?,17-,21-,23?,46?,47?/m1/s1.

What are the key properties of [(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate?

[(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate has a molecular weight of 820.12 g/mol, XLogP of 7.99, 19 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate is sourced from PubChem (CID 162618148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).