propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate

C122H164F10N15O45P5 — CID 162218813

IUPACpropan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate
SMILESCC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.CC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.CC(C)OC(=O)[C@H](C)C[P@@](=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.CC(C)OC(=O)[C@H](C)C[P@](=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.[2H]C([2H])(O[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O
InChIInChI=1S/3C25H34F2N3O9P.C24H32F2N3O9P.C23H30F2N3O9P/c3*1-14(2)36-21(32)15(3)12-40(35,38-16-9-7-6-8-10-16)39-24(4,5)19-18(31)25(34,13-26)22(37-19)30-11-17(27)20(28)29-23(30)33;1-13(2)35-21(31)14(3)11-39(34,38-16-8-6-5-7-9-16)37-15(4)18-19(30)24(33,12-25)22(36-18)29-10-17(26)20(27)28-23(29)32;1-13(2)35-20(30)14(3)11-38(33,37-15-7-5-4-6-8-15)34-10-17-18(29)23(32,12-24)21(36-17)28-9-16(25)19(26)27-22(28)31/h3*6-11,14-15,18-19,22,31,34H,12-13H2,1-5H3,(H2,28,29,33);5-10,13-15,18-19,22,30,33H,11-12H2,1-4H3,(H2,27,28,32);4-9,13-14,17-18,21,29,32H,10-12H2,1-3H3,(H2,26,27,31)/t15-,18+,19+,22-,25?,40?;15-,18+,19+,22-,25?,40+;15-,18+,19+,22-,25?,40-;14-,15+,18-,19+,22-,24?,39?;14-,17-,18+,21-,23?,38-/m11111/s1/i;;;;10D2
InChIKeyZTVNQOWUOVWJRO-UFMLHERMSA-N
MW2907.58 g/mol
LogP11.72
Rot. Bonds55

About propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 162218813) has the molecular formula C122H164F10N15O45P5 and a molecular weight of 2907.58 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate
PubChem CID162218813
Molecular FormulaC122H164F10N15O45P5
Molecular Weight2907.58 g/mol
Exact Mass2905.97
IUPAC Namepropan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate
SMILESCC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.CC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.CC(C)OC(=O)[C@H](C)C[P@@](=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.CC(C)OC(=O)[C@H](C)C[P@](=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.[2H]C([2H])(O[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O
InChIInChI=1S/3C25H34F2N3O9P.C24H32F2N3O9P.C23H30F2N3O9P/c3*1-14(2)36-21(32)15(3)12-40(35,38-16-9-7-6-8-10-16)39-24(4,5)19-18(31)25(34,13-26)22(37-19)30-11-17(27)20(28)29-23(30)33;1-13(2)35-21(31)14(3)11-39(34,38-16-8-6-5-7-9-16)37-15(4)18-19(30)24(33,12-25)22(36-18)29-10-17(26)20(27)28-23(29)32;1-13(2)35-20(30)14(3)11-38(33,37-15-7-5-4-6-8-15)34-10-17-18(29)23(32,12-24)21(36-17)28-9-16(25)19(26)27-22(28)31/h3*6-11,14-15,18-19,22,31,34H,12-13H2,1-5H3,(H2,28,29,33);5-10,13-15,18-19,22,30,33H,11-12H2,1-4H3,(H2,27,28,32);4-9,13-14,17-18,21,29,32H,10-12H2,1-3H3,(H2,26,27,31)/t15-,18+,19+,22-,25?,40?;15-,18+,19+,22-,25?,40+;15-,18+,19+,22-,25?,40-;14-,15+,18-,19+,22-,24?,39?;14-,17-,18+,21-,23?,38-/m11111/s1/i;;;;10D2
InChIKeyZTVNQOWUOVWJRO-UFMLHERMSA-N
XLogP11.72
TPSA862.15 Ų
H-Bond Donors15
H-Bond Acceptors60
Rotatable Bonds55
Heavy Atoms197
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002907.58
LogP ≤ 511.72
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate?
The IUPAC name of propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate (CID 162218813) is propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate?
The canonical SMILES for propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate is CC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.CC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.CC(C)OC(=O)[C@H](C)C[P@@](=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.CC(C)OC(=O)[C@H](C)C[P@](=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.[2H]C([2H])(O[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.
What is the InChIKey of propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate?
The InChIKey is ZTVNQOWUOVWJRO-UFMLHERMSA-N. The full InChI is InChI=1S/3C25H34F2N3O9P.C24H32F2N3O9P.C23H30F2N3O9P/c3*1-14(2)36-21(32)15(3)12-40(35,38-16-9-7-6-8-10-16)39-24(4,5)19-18(31)25(34,13-26)22(37-19)30-11-17(27)20(28)29-23(30)33;1-13(2)35-21(31)14(3)11-39(34,38-16-8-6-5-7-9-16)37-15(4)18-19(30)24(33,12-25)22(36-18)29-10-17(26)20(27)28-23(29)32;1-13(2)35-20(30)14(3)11-38(33,37-15-7-5-4-6-8-15)34-10-17-18(29)23(32,12-24)21(36-17)28-9-16(25)19(26)27-22(28)31/h3*6-11,14-15,18-19,22,31,34H,12-13H2,1-5H3,(H2,28,29,33);5-10,13-15,18-19,22,30,33H,11-12H2,1-4H3,(H2,27,28,32);4-9,13-14,17-18,21,29,32H,10-12H2,1-3H3,(H2,26,27,31)/t15-,18+,19+,22-,25?,40?;15-,18+,19+,22-,25?,40+;15-,18+,19+,22-,25?,40-;14-,15+,18-,19+,22-,24?,39?;14-,17-,18+,21-,23?,38-/m11111/s1/i;;;;10D2.
What are the key properties of propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate?
propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 2907.58 g/mol, XLogP of 11.72, 55 rotatable bonds, 15 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[2-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 162218813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).