S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate

C70H109F3N6O32P2S4 — CID 161049021

About S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate

S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate (PubChem CID 161049021) has the molecular formula C70H109F3N6O32P2S4 and a molecular weight of 1793.86 g/mol. Its IUPAC name is S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
• PubChem CID: 161049021
• Molecular Formula: C70H109F3N6O32P2S4
• Molecular Weight: 1793.86 g/mol
• Exact Mass: 1792.54
• IUPAC Name: S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
• SMILES: CC(C)(C)C(=O)SCCOCCOP(OCCOCCSC(=O)C(C)(C)C)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O.COC1O[C@H]2[C@@](C)(O1)[C@H](n1ccc(=O)[nH]c1=O)O[C@]2(F)CO.COC1O[C@H]2[C@@](C)(O1)[C@H](n1ccc(=O)[nH]c1=O)O[C@]2(F)COP(OCCOCCSC(=O)C(C)(C)C)OCCOCCSC(=O)C(C)(C)C
• InChI: InChI=1S/C30H48FN2O13PS2.C28H46FN2O12PS2.C12H15FN2O7/c1-27(2,3)23(35)48-17-15-39-11-13-41-47(42-14-12-40-16-18-49-24(36)28(4,5)6)43-19-30(31)21-29(7,46-26(38-8)44-21)22(45-30)33-10-9-20(34)32-25(33)37;1-25(2,3)22(34)45-16-14-38-10-12-40-44(41-13-11-39-15-17-46-23(35)26(4,5)6)42-18-28(29)20(33)27(7,37)21(43-28)31-9-8-19(32)30-24(31)36;1-11-7(20-10(19-2)22-11)12(13,5-16)21-8(11)15-4-3-6(17)14-9(15)18/h9-10,21-22,26H,11-19H2,1-8H3,(H,32,34,37);8-9,20-21,33,37H,10-18H2,1-7H3,(H,30,32,36);3-4,7-8,10,16H,5H2,1-2H3,(H,14,17,18)/t21-,22+,26?,29+,30+;20-,21+,27+,28+;7-,8+,10?,11+,12+/m000/s1
• InChIKey: UBWPHMHFPVTGLB-ONIHQQOPSA-N
• XLogP: 5.35
• TPSA: 468.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 40
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1793.86
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

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-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate (CID 161049021) is S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOCCOP(OCCOCCSC(=O)C(C)(C)C)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O.COC1O[C@H]2[C@@](C)(O1)[C@H](n1ccc(=O)[nH]c1=O)O[C@]2(F)CO.COC1O[C@H]2[C@@](C)(O1)[C@H](n1ccc(=O)[nH]c1=O)O[C@]2(F)COP(OCCOCCSC(=O)C(C)(C)C)OCCOCCSC(=O)C(C)(C)C.

What is the InChIKey of S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?

The InChIKey is UBWPHMHFPVTGLB-ONIHQQOPSA-N. The full InChI is InChI=1S/C30H48FN2O13PS2.C28H46FN2O12PS2.C12H15FN2O7/c1-27(2,3)23(35)48-17-15-39-11-13-41-47(42-14-12-40-16-18-49-24(36)28(4,5)6)43-19-30(31)21-29(7,46-26(38-8)44-21)22(45-30)33-10-9-20(34)32-25(33)37;1-25(2,3)22(34)45-16-14-38-10-12-40-44(41-13-11-39-15-17-46-23(35)26(4,5)6)42-18-28(29)20(33)27(7,37)21(43-28)31-9-8-19(32)30-24(31)36;1-11-7(20-10(19-2)22-11)12(13,5-16)21-8(11)15-4-3-6(17)14-9(15)18/h9-10,21-22,26H,11-19H2,1-8H3,(H,32,34,37);8-9,20-21,33,37H,10-18H2,1-7H3,(H,30,32,36);3-4,7-8,10,16H,5H2,1-2H3,(H,14,17,18)/t21-,22+,26?,29+,30+;20-,21+,27+,28+;7-,8+,10?,11+,12+/m000/s1.

What are the key properties of S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?

S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 1793.86 g/mol, XLogP of 5.35, 40 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 161049021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).