S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane

C107H200Cl2F3N17O33P4S7 — CID 159878141

IUPACS-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane
SMILESC.C.C.C.C.C.C.CC(C)(CO)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)CO)OC[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.CC(C)N(C(C)C)P(Cl)Cl.CCC(C)(C)C(=O)SCCO.CCC(C)(C)C(=O)SCCOP(OCCSC(=O)C(C)(C)CC)N(C(C)C)C(C)C.[3H]OCC[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@]1(CO)CN=[N+]=[N-].[3H]OCC[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@]1(CN=[N+]=[N-])COP(=O)(OCCSC(=O)C(C)(C)CC)OCCSC(=O)C(C)(C)CC
InChIInChI=1S/C28H45FN5O10PS2.C24H37FN5O12PS2.C22H44NO4PS2.C12H16FN5O5.C8H16O2S.C6H14Cl2NP.7CH4/c1-7-26(3,4)23(37)46-15-13-41-45(40,42-14-16-47-24(38)27(5,6)8-2)43-18-28(17-31-33-30)19(10-12-35)21(29)22(44-28)34-11-9-20(36)32-25(34)39;1-22(2,12-31)19(35)44-9-7-39-43(38,40-8-10-45-20(36)23(3,4)13-32)41-14-24(11-27-29-26)17(34)16(25)18(42-24)30-6-5-15(33)28-21(30)37;1-11-21(7,8)19(24)29-15-13-26-28(23(17(3)4)18(5)6)27-14-16-30-20(25)22(9,10)12-2;13-9-7(2-4-19)12(6-20,5-15-17-14)23-10(9)18-3-1-8(21)16-11(18)22;1-4-8(2,3)7(10)11-6-5-9;1-5(2)9(6(3)4)10(7)8;;;;;;;/h9,11,19,21-22,35H,7-8,10,12-18H2,1-6H3,(H,32,36,39);5-6,16-18,31-32,34H,7-14H2,1-4H3,(H,28,33,37);17-18H,11-16H2,1-10H3;1,3,7,9-10,19-20H,2,4-6H2,(H,16,21,22);9H,4-6H2,1-3H3;5-6H,1-4H3;7*1H4/t19-,21+,22+,28+;16-,17+,18-,24-;;7-,9+,10+,12+;;;;;;;;;/m01.0........./s1/i35T;;;19T;;;;;;;;;
InChIKeyNTEGKTPSMGWKCV-IFWDWOTPSA-N
MW2733.14 g/mol
LogP22.67
Rot. Bonds68

About S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane

S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane (PubChem CID 159878141) has the molecular formula C107H200Cl2F3N17O33P4S7 and a molecular weight of 2733.14 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane.

Molecular Properties

Compound NameS-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane
PubChem CID159878141
Molecular FormulaC107H200Cl2F3N17O33P4S7
Molecular Weight2733.14 g/mol
Exact Mass2730.10
IUPAC NameS-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane
SMILESC.C.C.C.C.C.C.CC(C)(CO)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)CO)OC[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.CC(C)N(C(C)C)P(Cl)Cl.CCC(C)(C)C(=O)SCCO.CCC(C)(C)C(=O)SCCOP(OCCSC(=O)C(C)(C)CC)N(C(C)C)C(C)C.[3H]OCC[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@]1(CO)CN=[N+]=[N-].[3H]OCC[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@]1(CN=[N+]=[N-])COP(=O)(OCCSC(=O)C(C)(C)CC)OCCSC(=O)C(C)(C)CC
InChIInChI=1S/C28H45FN5O10PS2.C24H37FN5O12PS2.C22H44NO4PS2.C12H16FN5O5.C8H16O2S.C6H14Cl2NP.7CH4/c1-7-26(3,4)23(37)46-15-13-41-45(40,42-14-16-47-24(38)27(5,6)8-2)43-18-28(17-31-33-30)19(10-12-35)21(29)22(44-28)34-11-9-20(36)32-25(34)39;1-22(2,12-31)19(35)44-9-7-39-43(38,40-8-10-45-20(36)23(3,4)13-32)41-14-24(11-27-29-26)17(34)16(25)18(42-24)30-6-5-15(33)28-21(30)37;1-11-21(7,8)19(24)29-15-13-26-28(23(17(3)4)18(5)6)27-14-16-30-20(25)22(9,10)12-2;13-9-7(2-4-19)12(6-20,5-15-17-14)23-10(9)18-3-1-8(21)16-11(18)22;1-4-8(2,3)7(10)11-6-5-9;1-5(2)9(6(3)4)10(7)8;;;;;;;/h9,11,19,21-22,35H,7-8,10,12-18H2,1-6H3,(H,32,36,39);5-6,16-18,31-32,34H,7-14H2,1-4H3,(H,28,33,37);17-18H,11-16H2,1-10H3;1,3,7,9-10,19-20H,2,4-6H2,(H,16,21,22);9H,4-6H2,1-3H3;5-6H,1-4H3;7*1H4/t19-,21+,22+,28+;16-,17+,18-,24-;;7-,9+,10+,12+;;;;;;;;;/m01.0........./s1/i35T;;;19T;;;;;;;;;
InChIKeyNTEGKTPSMGWKCV-IFWDWOTPSA-N
XLogP22.67
TPSA714.11 Ų
H-Bond Donors10
H-Bond Acceptors48
Rotatable Bonds68
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002733.14
LogP ≤ 522.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane with MolForge

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Launch Full Analysis

Related Compounds

S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;5-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]-1,3,5-oxadiazinane-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate
CID 159278166
S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 118596032
S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 118596031
propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 118595235
1-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129152351
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71021956
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
S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 118016803
S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 144828766
[[(2R,3R,4R,5R)-2-(diazenylmethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126723894
[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 118885514

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane?
The IUPAC name of S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane (CID 159878141) is S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane.
What is the SMILES notation for S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane?
The canonical SMILES for S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane is C.C.C.C.C.C.C.CC(C)(CO)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)CO)OC[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.CC(C)N(C(C)C)P(Cl)Cl.CCC(C)(C)C(=O)SCCO.CCC(C)(C)C(=O)SCCOP(OCCSC(=O)C(C)(C)CC)N(C(C)C)C(C)C.[3H]OCC[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@]1(CO)CN=[N+]=[N-].[3H]OCC[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@]1(CN=[N+]=[N-])COP(=O)(OCCSC(=O)C(C)(C)CC)OCCSC(=O)C(C)(C)CC.
What is the InChIKey of S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane?
The InChIKey is NTEGKTPSMGWKCV-IFWDWOTPSA-N. The full InChI is InChI=1S/C28H45FN5O10PS2.C24H37FN5O12PS2.C22H44NO4PS2.C12H16FN5O5.C8H16O2S.C6H14Cl2NP.7CH4/c1-7-26(3,4)23(37)46-15-13-41-45(40,42-14-16-47-24(38)27(5,6)8-2)43-18-28(17-31-33-30)19(10-12-35)21(29)22(44-28)34-11-9-20(36)32-25(34)39;1-22(2,12-31)19(35)44-9-7-39-43(38,40-8-10-45-20(36)23(3,4)13-32)41-14-24(11-27-29-26)17(34)16(25)18(42-24)30-6-5-15(33)28-21(30)37;1-11-21(7,8)19(24)29-15-13-26-28(23(17(3)4)18(5)6)27-14-16-30-20(25)22(9,10)12-2;13-9-7(2-4-19)12(6-20,5-15-17-14)23-10(9)18-3-1-8(21)16-11(18)22;1-4-8(2,3)7(10)11-6-5-9;1-5(2)9(6(3)4)10(7)8;;;;;;;/h9,11,19,21-22,35H,7-8,10,12-18H2,1-6H3,(H,32,36,39);5-6,16-18,31-32,34H,7-14H2,1-4H3,(H,28,33,37);17-18H,11-16H2,1-10H3;1,3,7,9-10,19-20H,2,4-6H2,(H,16,21,22);9H,4-6H2,1-3H3;5-6H,1-4H3;7*1H4/t19-,21+,22+,28+;16-,17+,18-,24-;;7-,9+,10+,12+;;;;;;;;;/m01.0........./s1/i35T;;;19T;;;;;;;;;.
What are the key properties of S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane?
S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane has a molecular weight of 2733.14 g/mol, XLogP of 22.67, 68 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-5-(hydroxymethyl)-4-(2-tritiooxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;S-[2-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate;S-(2-hydroxyethyl) 2,2-dimethylbutanethioate;methane is sourced from PubChem (CID 159878141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).