[(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C103H165F4N12O50P3S2 — CID 160993598

IUPAC[(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@](CF)(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](CF)(COP(=O)(OCCSC(=O)C(C)(C)CO)OCCSC(=O)C(C)(C)CO)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](OC(=O)C(N)CO)[C@@]1(C)O.CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@@]1(CF)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(OC(C)C(N)C(C)C)[C@@H]1OC(=O)C(N)C(C)C
InChIInChI=1S/C32H54FN4O16P.C26H42FN2O12PS2.C25H39FN3O16P.C20H30FN3O6/c1-17(2)23(34)21(9)52-31(10)26(51-25(39)24(35)18(3)4)32(13-33,53-27(31)37-12-11-22(38)36-28(37)40)14-46-54(43,47-15-44-29(41)49-19(5)6)48-16-45-30(42)50-20(7)8;1-17-28-18(32)7-8-29(17)20-25(6,36)19(33)26(13-27,41-20)16-40-42(37,38-9-11-43-21(34)23(2,3)14-30)39-10-12-44-22(35)24(4,5)15-31;1-14(2)42-22(33)37-12-40-46(36,41-13-38-23(34)43-15(3)4)39-11-25(10-26)20(44-19(32)17(27)9-30)24(6,35)21(45-25)29-8-7-18(31)28-16(29)5;1-11(2)15(25)28-10-20(9-21)17(29-16(26)12(3)4)19(6,27)18(30-20)24-8-7-14(22)23-13(24)5/h11-12,17-21,23-24,26-27H,13-16,34-35H2,1-10H3,(H,36,38,40);7-8,19-20,30-31,33,36H,1,9-16H2,2-6H3,(H,28,32);7-8,14-15,17,20-21,30,35H,5,9-13,27H2,1-4,6H3,(H,28,31);7-8,11-12,17-18,27H,5,9-10H2,1-4,6H3,(H2,22,23)/t21?,23?,24?,26-,27+,31+,32+;19-,20+,25+,26+;17?,20-,21+,24+,25+;17-,18+,19+,20+/m0000/s1
InChIKeyTUYIPMAXPBUZHC-WCYVCIDRSA-N
MW2604.53 g/mol
LogP6.18
Rot. Bonds60

About [(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

[(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 160993598) has the molecular formula C103H165F4N12O50P3S2 and a molecular weight of 2604.53 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
PubChem CID160993598
Molecular FormulaC103H165F4N12O50P3S2
Molecular Weight2604.53 g/mol
Exact Mass2602.93
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@](CF)(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](CF)(COP(=O)(OCCSC(=O)C(C)(C)CO)OCCSC(=O)C(C)(C)CO)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](OC(=O)C(N)CO)[C@@]1(C)O.CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@@]1(CF)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(OC(C)C(N)C(C)C)[C@@H]1OC(=O)C(N)C(C)C
InChIInChI=1S/C32H54FN4O16P.C26H42FN2O12PS2.C25H39FN3O16P.C20H30FN3O6/c1-17(2)23(34)21(9)52-31(10)26(51-25(39)24(35)18(3)4)32(13-33,53-27(31)37-12-11-22(38)36-28(37)40)14-46-54(43,47-15-44-29(41)49-19(5)6)48-16-45-30(42)50-20(7)8;1-17-28-18(32)7-8-29(17)20-25(6,36)19(33)26(13-27,41-20)16-40-42(37,38-9-11-43-21(34)23(2,3)14-30)39-10-12-44-22(35)24(4,5)15-31;1-14(2)42-22(33)37-12-40-46(36,41-13-38-23(34)43-15(3)4)39-11-25(10-26)20(44-19(32)17(27)9-30)24(6,35)21(45-25)29-8-7-18(31)28-16(29)5;1-11(2)15(25)28-10-20(9-21)17(29-16(26)12(3)4)19(6,27)18(30-20)24-8-7-14(22)23-13(24)5/h11-12,17-21,23-24,26-27H,13-16,34-35H2,1-10H3,(H,36,38,40);7-8,19-20,30-31,33,36H,1,9-16H2,2-6H3,(H,28,32);7-8,14-15,17,20-21,30,35H,5,9-13,27H2,1-4,6H3,(H,28,31);7-8,11-12,17-18,27H,5,9-10H2,1-4,6H3,(H2,22,23)/t21?,23?,24?,26-,27+,31+,32+;19-,20+,25+,26+;17?,20-,21+,24+,25+;17-,18+,19+,20+/m0000/s1
InChIKeyTUYIPMAXPBUZHC-WCYVCIDRSA-N
XLogP6.18
TPSA842.72 Ų
H-Bond Donors14
H-Bond Acceptors61
Rotatable Bonds60
Heavy Atoms174
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002604.53
LogP ≤ 56.18
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 [(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 160993598) is [(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is C=C1N=C(N)C=CN1[C@@H]1O[C@](CF)(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](CF)(COP(=O)(OCCSC(=O)C(C)(C)CO)OCCSC(=O)C(C)(C)CO)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](OC(=O)C(N)CO)[C@@]1(C)O.CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@@]1(CF)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(OC(C)C(N)C(C)C)[C@@H]1OC(=O)C(N)C(C)C.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The InChIKey is TUYIPMAXPBUZHC-WCYVCIDRSA-N. The full InChI is InChI=1S/C32H54FN4O16P.C26H42FN2O12PS2.C25H39FN3O16P.C20H30FN3O6/c1-17(2)23(34)21(9)52-31(10)26(51-25(39)24(35)18(3)4)32(13-33,53-27(31)37-12-11-22(38)36-28(37)40)14-46-54(43,47-15-44-29(41)49-19(5)6)48-16-45-30(42)50-20(7)8;1-17-28-18(32)7-8-29(17)20-25(6,36)19(33)26(13-27,41-20)16-40-42(37,38-9-11-43-21(34)23(2,3)14-30)39-10-12-44-22(35)24(4,5)15-31;1-14(2)42-22(33)37-12-40-46(36,41-13-38-23(34)43-15(3)4)39-11-25(10-26)20(44-19(32)17(27)9-30)24(6,35)21(45-25)29-8-7-18(31)28-16(29)5;1-11(2)15(25)28-10-20(9-21)17(29-16(26)12(3)4)19(6,27)18(30-20)24-8-7-14(22)23-13(24)5/h11-12,17-21,23-24,26-27H,13-16,34-35H2,1-10H3,(H,36,38,40);7-8,19-20,30-31,33,36H,1,9-16H2,2-6H3,(H,28,32);7-8,14-15,17,20-21,30,35H,5,9-13,27H2,1-4,6H3,(H,28,31);7-8,11-12,17-18,27H,5,9-10H2,1-4,6H3,(H2,22,23)/t21?,23?,24?,26-,27+,31+,32+;19-,20+,25+,26+;17?,20-,21+,24+,25+;17-,18+,19+,20+/m0000/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
[(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 2604.53 g/mol, XLogP of 6.18, 60 rotatable bonds, 14 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;[(2R,3S,4R,5R)-4-(3-amino-4-methylpentan-2-yl)oxy-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-2-(fluoromethyl)-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-3-yl] 2-amino-3-hydroxypropanoate;S-[2-[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 160993598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).