[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C63H88F5N12O75P15 — CID 159727798

IUPAC[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)C(O)(C#CCF)[C@H]1O.Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1(O)C#CCF.Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H]([C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1(O)C#CCF.[2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2c(C)cc(=O)[nH]c2=O)C(O)(C#CCF)[C@H]1O.[2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)C(O)(C#CCF)[C@H]1O
InChIInChI=1S/C14H20FN2O15P3.2C13H18FN2O15P3.C12H17FN3O15P3.C11H15FN3O15P3/c1-7-6-9(18)16-13(20)17(7)12-14(21,4-3-5-15)11(19)10(29-12)8(2)30-34(25,26)32-35(27,28)31-33(22,23)24;2*1-7-5-9(17)15-12(19)16(7)11-13(20,3-2-4-14)10(18)8(29-11)6-28-33(24,25)31-34(26,27)30-32(21,22)23;1-6(29-33(24,25)31-34(26,27)30-32(21,22)23)8-9(18)12(20,3-2-4-13)10(28-8)16-11(19)15-7(17)5-14-16;12-3-1-2-11(19)8(17)6(28-9(11)15-10(18)14-7(16)4-13-15)5-27-32(23,24)30-33(25,26)29-31(20,21)22/h6,8,10-12,19,21H,5H2,1-2H3,(H,25,26)(H,27,28)(H,16,18,20)(H2,22,23,24);2*5,8,10-11,18,20H,4,6H2,1H3,(H,24,25)(H,26,27)(H,15,17,19)(H2,21,22,23);5-6,8-10,18,20H,4H2,1H3,(H,24,25)(H,26,27)(H,15,17,19)(H2,21,22,23);4,6,8-9,17,19H,3,5H2,(H,23,24)(H,25,26)(H,14,16,18)(H2,20,21,22)/t8-,10+,11-,12+,14?;2*8-,10+,11-,13?;6-,8+,9-,10+,12?;6-,8+,9-,11?/m01101/s1/i;6D2;;;5D2
InChIKeyNAVUCHOMGYDUFB-XAVOCCLGSA-N
MW2777.03 g/mol
LogP-10.30
Rot. Bonds40

About [[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 159727798) has the molecular formula C63H88F5N12O75P15 and a molecular weight of 2777.03 g/mol. Its IUPAC name is [[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID159727798
Molecular FormulaC63H88F5N12O75P15
Molecular Weight2777.03 g/mol
Exact Mass2775.97
IUPAC Name[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)C(O)(C#CCF)[C@H]1O.Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1(O)C#CCF.Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H]([C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1(O)C#CCF.[2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2c(C)cc(=O)[nH]c2=O)C(O)(C#CCF)[C@H]1O.[2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)C(O)(C#CCF)[C@H]1O
InChIInChI=1S/C14H20FN2O15P3.2C13H18FN2O15P3.C12H17FN3O15P3.C11H15FN3O15P3/c1-7-6-9(18)16-13(20)17(7)12-14(21,4-3-5-15)11(19)10(29-12)8(2)30-34(25,26)32-35(27,28)31-33(22,23)24;2*1-7-5-9(17)15-12(19)16(7)11-13(20,3-2-4-14)10(18)8(29-11)6-28-33(24,25)31-34(26,27)30-32(21,22)23;1-6(29-33(24,25)31-34(26,27)30-32(21,22)23)8-9(18)12(20,3-2-4-13)10(28-8)16-11(19)15-7(17)5-14-16;12-3-1-2-11(19)8(17)6(28-9(11)15-10(18)14-7(16)4-13-15)5-27-32(23,24)30-33(25,26)29-31(20,21)22/h6,8,10-12,19,21H,5H2,1-2H3,(H,25,26)(H,27,28)(H,16,18,20)(H2,22,23,24);2*5,8,10-11,18,20H,4,6H2,1H3,(H,24,25)(H,26,27)(H,15,17,19)(H2,21,22,23);5-6,8-10,18,20H,4H2,1H3,(H,24,25)(H,26,27)(H,15,17,19)(H2,21,22,23);4,6,8-9,17,19H,3,5H2,(H,23,24)(H,25,26)(H,14,16,18)(H2,20,21,22)/t8-,10+,11-,12+,14?;2*8-,10+,11-,13?;6-,8+,9-,10+,12?;6-,8+,9-,11?/m01101/s1/i;6D2;;;5D2
InChIKeyNAVUCHOMGYDUFB-XAVOCCLGSA-N
XLogP-10.30
TPSA1347.63 Ų
H-Bond Donors35
H-Bond Acceptors62
Rotatable Bonds40
Heavy Atoms170
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002777.03
LogP ≤ 5-10.30
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

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

Analyze [[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 159727798) is [[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)C(O)(C#CCF)[C@H]1O.Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1(O)C#CCF.Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H]([C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1(O)C#CCF.[2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2c(C)cc(=O)[nH]c2=O)C(O)(C#CCF)[C@H]1O.[2H]C([2H])(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)C(O)(C#CCF)[C@H]1O.
What is the InChIKey of [[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is NAVUCHOMGYDUFB-XAVOCCLGSA-N. The full InChI is InChI=1S/C14H20FN2O15P3.2C13H18FN2O15P3.C12H17FN3O15P3.C11H15FN3O15P3/c1-7-6-9(18)16-13(20)17(7)12-14(21,4-3-5-15)11(19)10(29-12)8(2)30-34(25,26)32-35(27,28)31-33(22,23)24;2*1-7-5-9(17)15-12(19)16(7)11-13(20,3-2-4-14)10(18)8(29-11)6-28-33(24,25)31-34(26,27)30-32(21,22)23;1-6(29-33(24,25)31-34(26,27)30-32(21,22)23)8-9(18)12(20,3-2-4-13)10(28-8)16-11(19)15-7(17)5-14-16;12-3-1-2-11(19)8(17)6(28-9(11)15-10(18)14-7(16)4-13-15)5-27-32(23,24)30-33(25,26)29-31(20,21)22/h6,8,10-12,19,21H,5H2,1-2H3,(H,25,26)(H,27,28)(H,16,18,20)(H2,22,23,24);2*5,8,10-11,18,20H,4,6H2,1H3,(H,24,25)(H,26,27)(H,15,17,19)(H2,21,22,23);5-6,8-10,18,20H,4H2,1H3,(H,24,25)(H,26,27)(H,15,17,19)(H2,21,22,23);4,6,8-9,17,19H,3,5H2,(H,23,24)(H,25,26)(H,14,16,18)(H2,20,21,22)/t8-,10+,11-,12+,14?;2*8-,10+,11-,13?;6-,8+,9-,10+,12?;6-,8+,9-,11?/m01101/s1/i;6D2;;;5D2.
What are the key properties of [[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 2777.03 g/mol, XLogP of -10.30, 40 rotatable bonds, 35 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for [[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 159727798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).