sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate

C114H193ClF3N7NaO47P3S8 — CID 159458347

IUPACsodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)Cl.CC(C)(C)C(=O)SCCOCCO.CC(C)(C)C(=O)SCCOCCOP(=O)(OCCOCCSC(=O)C(C)(C)C)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]2(C)OC(O)(O)O[C@@H]21.CC(C)(C)C(=O)[S-].CC(C)N(C(C)C)P(OCCOCCSC(=O)C(C)(C)C)OCCOCCSC(=O)C(C)(C)C.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(=O)(OCCOCCSC(=O)C(C)(C)C)OCCOCCSC(=O)C(C)(C)C.[Na+]
InChIInChI=1S/C30H48FN2O14PS2.C29H46FN2O15PS2.C24H48NO6PS2.C12H15FN2O7.C9H18O3S.C5H9ClO.C5H10OS.Na/c1-27(2,3)23(35)49-17-15-40-11-13-42-48(38,43-14-12-41-16-18-50-24(36)28(4,5)6)44-19-30(31)21-29(7,47-26(39-8)45-21)22(46-30)33-10-9-20(34)32-25(33)37;1-25(2,3)22(34)49-16-14-40-10-12-42-48(39,43-13-11-41-15-17-50-23(35)26(4,5)6)44-18-28(30)20-27(7,47-29(37,38)45-20)21(46-28)32-9-8-19(33)31-24(32)36;1-19(2)25(20(3)4)32(30-13-11-28-15-17-33-21(26)23(5,6)7)31-14-12-29-16-18-34-22(27)24(8,9)10;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;1-9(2,3)8(11)13-7-6-12-5-4-10;2*1-5(2,3)4(6)7;/h9-10,21-22,26H,11-19H2,1-8H3,(H,32,34,37);8-9,20-21,37-38H,10-18H2,1-7H3,(H,31,33,36);19-20H,11-18H2,1-10H3;3-4,7-8,10,16H,5H2,1-2H3,(H,14,17,18);10H,4-7H2,1-3H3;1-3H3;1-3H3,(H,6,7);/q;;;;;;;+1/p-1/t21-,22+,26?,29+,30+;20-,21+,27+,28+;;7-,8+,10?,11+,12+;;;;/m00.0..../s1
InChIKeyBOQHMCBENDDQBV-XQFBCYKYSA-M
MW2878.69 g/mol
LogP11.99
Rot. Bonds62

About sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate

sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate (PubChem CID 159458347) has the molecular formula C114H193ClF3N7NaO47P3S8 and a molecular weight of 2878.69 g/mol. Its IUPAC name is sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound Namesodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
PubChem CID159458347
Molecular FormulaC114H193ClF3N7NaO47P3S8
Molecular Weight2878.69 g/mol
Exact Mass2875.94
IUPAC Namesodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)Cl.CC(C)(C)C(=O)SCCOCCO.CC(C)(C)C(=O)SCCOCCOP(=O)(OCCOCCSC(=O)C(C)(C)C)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]2(C)OC(O)(O)O[C@@H]21.CC(C)(C)C(=O)[S-].CC(C)N(C(C)C)P(OCCOCCSC(=O)C(C)(C)C)OCCOCCSC(=O)C(C)(C)C.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(=O)(OCCOCCSC(=O)C(C)(C)C)OCCOCCSC(=O)C(C)(C)C.[Na+]
InChIInChI=1S/C30H48FN2O14PS2.C29H46FN2O15PS2.C24H48NO6PS2.C12H15FN2O7.C9H18O3S.C5H9ClO.C5H10OS.Na/c1-27(2,3)23(35)49-17-15-40-11-13-42-48(38,43-14-12-41-16-18-50-24(36)28(4,5)6)44-19-30(31)21-29(7,47-26(39-8)45-21)22(46-30)33-10-9-20(34)32-25(33)37;1-25(2,3)22(34)49-16-14-40-10-12-42-48(39,43-13-11-41-15-17-50-23(35)26(4,5)6)44-18-28(30)20-27(7,47-29(37,38)45-20)21(46-28)32-9-8-19(33)31-24(32)36;1-19(2)25(20(3)4)32(30-13-11-28-15-17-33-21(26)23(5,6)7)31-14-12-29-16-18-34-22(27)24(8,9)10;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;1-9(2,3)8(11)13-7-6-12-5-4-10;2*1-5(2,3)4(6)7;/h9-10,21-22,26H,11-19H2,1-8H3,(H,32,34,37);8-9,20-21,37-38H,10-18H2,1-7H3,(H,31,33,36);19-20H,11-18H2,1-10H3;3-4,7-8,10,16H,5H2,1-2H3,(H,14,17,18);10H,4-7H2,1-3H3;1-3H3;1-3H3,(H,6,7);/q;;;;;;;+1/p-1/t21-,22+,26?,29+,30+;20-,21+,27+,28+;;7-,8+,10?,11+,12+;;;;/m00.0..../s1
InChIKeyBOQHMCBENDDQBV-XQFBCYKYSA-M
XLogP11.99
TPSA676.49 Ų
H-Bond Donors7
H-Bond Acceptors59
Rotatable Bonds62
Heavy Atoms184
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002878.69
LogP ≤ 511.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate?
The IUPAC name of sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate (CID 159458347) is sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)Cl.CC(C)(C)C(=O)SCCOCCO.CC(C)(C)C(=O)SCCOCCOP(=O)(OCCOCCSC(=O)C(C)(C)C)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]2(C)OC(O)(O)O[C@@H]21.CC(C)(C)C(=O)[S-].CC(C)N(C(C)C)P(OCCOCCSC(=O)C(C)(C)C)OCCOCCSC(=O)C(C)(C)C.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(=O)(OCCOCCSC(=O)C(C)(C)C)OCCOCCSC(=O)C(C)(C)C.[Na+].
What is the InChIKey of sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate?
The InChIKey is BOQHMCBENDDQBV-XQFBCYKYSA-M. The full InChI is InChI=1S/C30H48FN2O14PS2.C29H46FN2O15PS2.C24H48NO6PS2.C12H15FN2O7.C9H18O3S.C5H9ClO.C5H10OS.Na/c1-27(2,3)23(35)49-17-15-40-11-13-42-48(38,43-14-12-41-16-18-50-24(36)28(4,5)6)44-19-30(31)21-29(7,47-26(39-8)45-21)22(46-30)33-10-9-20(34)32-25(33)37;1-25(2,3)22(34)49-16-14-40-10-12-42-48(39,43-13-11-41-15-17-50-23(35)26(4,5)6)44-18-28(30)20-27(7,47-29(37,38)45-20)21(46-28)32-9-8-19(33)31-24(32)36;1-19(2)25(20(3)4)32(30-13-11-28-15-17-33-21(26)23(5,6)7)31-14-12-29-16-18-34-22(27)24(8,9)10;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;1-9(2,3)8(11)13-7-6-12-5-4-10;2*1-5(2,3)4(6)7;/h9-10,21-22,26H,11-19H2,1-8H3,(H,32,34,37);8-9,20-21,37-38H,10-18H2,1-7H3,(H,31,33,36);19-20H,11-18H2,1-10H3;3-4,7-8,10,16H,5H2,1-2H3,(H,14,17,18);10H,4-7H2,1-3H3;1-3H3;1-3H3,(H,6,7);/q;;;;;;;+1/p-1/t21-,22+,26?,29+,30+;20-,21+,27+,28+;;7-,8+,10?,11+,12+;;;;/m00.0..../s1.
What are the key properties of sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate?
sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate has a molecular weight of 2878.69 g/mol, XLogP of 11.99, 62 rotatable bonds, 7 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]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]phosphoryl]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;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 159458347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).