[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C53H84F10N13O72P15 — CID 159289692

IUPAC[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.C[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C(O)(CF)[C@H]1O.C[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.[2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C(O)(CF)[C@H]1O.[2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O
InChIInChI=1S/2C11H18F2N3O14P3.C11H17F2N2O15P3.C10H16F2N3O14P3.C10H15F2N2O15P3/c2*1-4(28-32(23,24)30-33(25,26)29-31(20,21)22)6-7(17)11(19,3-12)9(27-6)16-2-5(13)8(14)15-10(16)18;1-4(28-32(23,24)30-33(25,26)29-31(20,21)22)6-7(16)11(19,3-12)9(27-6)15-2-5(13)8(17)14-10(15)18;11-3-10(18)6(16)5(27-8(10)15-1-4(12)7(13)14-9(15)17)2-26-31(22,23)29-32(24,25)28-30(19,20)21;11-3-10(18)6(15)5(27-8(10)14-1-4(12)7(16)13-9(14)17)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h2*2,4,6-7,9,17,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,14,15,18)(H2,20,21,22);2,4,6-7,9,16,19H,3H2,1H3,(H,23,24)(H,25,26)(H,14,17,18)(H2,20,21,22);1,5-6,8,16,18H,2-3H2,(H,22,23)(H,24,25)(H2,13,14,17)(H2,19,20,21);1,5-6,8,15,18H,2-3H2,(H,22,23)(H,24,25)(H,13,16,17)(H2,19,20,21)/t4-,6+,7-,9+,11?;4-,6-,7+,9-,11?;4-,6+,7-,9+,11?;2*5-,6+,8-,10?/m01011/s1/i;;;2*2D2
InChIKeyKZYLYLFGGVCERQ-ALLZSREJSA-N
MW2713.89 g/mol
LogP-8.08
Rot. Bonds45

About [[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 159289692) has the molecular formula C53H84F10N13O72P15 and a molecular weight of 2713.89 g/mol. Its IUPAC name is [[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID159289692
Molecular FormulaC53H84F10N13O72P15
Molecular Weight2713.89 g/mol
Exact Mass2712.95
IUPAC Name[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.C[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C(O)(CF)[C@H]1O.C[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.[2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C(O)(CF)[C@H]1O.[2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O
InChIInChI=1S/2C11H18F2N3O14P3.C11H17F2N2O15P3.C10H16F2N3O14P3.C10H15F2N2O15P3/c2*1-4(28-32(23,24)30-33(25,26)29-31(20,21)22)6-7(17)11(19,3-12)9(27-6)16-2-5(13)8(14)15-10(16)18;1-4(28-32(23,24)30-33(25,26)29-31(20,21)22)6-7(16)11(19,3-12)9(27-6)15-2-5(13)8(17)14-10(15)18;11-3-10(18)6(16)5(27-8(10)15-1-4(12)7(13)14-9(15)17)2-26-31(22,23)29-32(24,25)28-30(19,20)21;11-3-10(18)6(15)5(27-8(10)14-1-4(12)7(16)13-9(14)17)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h2*2,4,6-7,9,17,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,14,15,18)(H2,20,21,22);2,4,6-7,9,16,19H,3H2,1H3,(H,23,24)(H,25,26)(H,14,17,18)(H2,20,21,22);1,5-6,8,16,18H,2-3H2,(H,22,23)(H,24,25)(H2,13,14,17)(H2,19,20,21);1,5-6,8,15,18H,2-3H2,(H,22,23)(H,24,25)(H,13,16,17)(H2,19,20,21)/t4-,6+,7-,9+,11?;4-,6-,7+,9-,11?;4-,6+,7-,9+,11?;2*5-,6+,8-,10?/m01011/s1/i;;;2*2D2
InChIKeyKZYLYLFGGVCERQ-ALLZSREJSA-N
XLogP-8.08
TPSA1340.00 Ų
H-Bond Donors35
H-Bond Acceptors63
Rotatable Bonds45
Heavy Atoms163
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002713.89
LogP ≤ 5-8.08
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

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

Analyze [[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 159289692) is [[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.C[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C(O)(CF)[C@H]1O.C[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.[2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C(O)(CF)[C@H]1O.[2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(O)(CF)[C@H]1O.
What is the InChIKey of [[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KZYLYLFGGVCERQ-ALLZSREJSA-N. The full InChI is InChI=1S/2C11H18F2N3O14P3.C11H17F2N2O15P3.C10H16F2N3O14P3.C10H15F2N2O15P3/c2*1-4(28-32(23,24)30-33(25,26)29-31(20,21)22)6-7(17)11(19,3-12)9(27-6)16-2-5(13)8(14)15-10(16)18;1-4(28-32(23,24)30-33(25,26)29-31(20,21)22)6-7(16)11(19,3-12)9(27-6)15-2-5(13)8(17)14-10(15)18;11-3-10(18)6(16)5(27-8(10)15-1-4(12)7(13)14-9(15)17)2-26-31(22,23)29-32(24,25)28-30(19,20)21;11-3-10(18)6(15)5(27-8(10)14-1-4(12)7(16)13-9(14)17)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h2*2,4,6-7,9,17,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,14,15,18)(H2,20,21,22);2,4,6-7,9,16,19H,3H2,1H3,(H,23,24)(H,25,26)(H,14,17,18)(H2,20,21,22);1,5-6,8,16,18H,2-3H2,(H,22,23)(H,24,25)(H2,13,14,17)(H2,19,20,21);1,5-6,8,15,18H,2-3H2,(H,22,23)(H,24,25)(H,13,16,17)(H2,19,20,21)/t4-,6+,7-,9+,11?;4-,6-,7+,9-,11?;4-,6+,7-,9+,11?;2*5-,6+,8-,10?/m01011/s1/i;;;2*2D2.
What are the key properties of [[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 2713.89 g/mol, XLogP of -8.08, 45 rotatable bonds, 35 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 159289692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).