[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C70H106F6N16O82P18S2 — CID 158401053

IUPAC[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(O)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.C#C[C@]1(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)O.CC1NC(=O)c2ncn([C@@H]3O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]3(C)O)c2N1
InChIInChI=1S/C13H16FN4O14P3.C12H20FN4O14P3.C12H16FN2O14P3.C11H18FN2O14P3.2C11H18FN2O13P3S/c1-3-12(21)10(20)13(14,4-29-34(25,26)32-35(27,28)31-33(22,23)24)30-11(12)18-5-15-7-8(18)16-6(2)17-9(7)19;1-5-15-7-6(8(18)16-5)14-4-17(7)10-11(2,20)9(19)12(13,29-10)3-28-33(24,25)31-34(26,27)30-32(21,22)23;1-3-11(18)9(17)12(13,27-10(11)15-5-4-8(16)14-7(15)2)6-26-31(22,23)29-32(24,25)28-30(19,20)21;1-6-13-7(15)3-4-14(6)9-10(2,17)8(16)11(12,26-9)5-25-30(21,22)28-31(23,24)27-29(18,19)20;2*1-6-13-7(15)3-4-14(6)9-10(2,17)8(16)11(12,25-9)5-24-30(23,31)27-29(21,22)26-28(18,19)20/h1,5,10-11,20-21H,4H2,2H3,(H,25,26)(H,27,28)(H,16,17,19)(H2,22,23,24);4-5,9-10,15,19-20H,3H2,1-2H3,(H,16,18)(H,24,25)(H,26,27)(H2,21,22,23);1,4-5,9-10,17-18H,2,6H2,(H,14,16)(H,22,23)(H,24,25)(H2,19,20,21);3-4,8-9,16-17H,1,5H2,2H3,(H,13,15)(H,21,22)(H,23,24)(H2,18,19,20);2*3-4,8-9,16-17H,1,5H2,2H3,(H,13,15)(H,21,22)(H,23,31)(H2,18,19,20)/t10-,11+,12+,13+;5?,9-,10+,11+,12+;9-,10+,11+,12+;8-,9+,10+,11+;2*8-,9+,10+,11+,30?/m000000/s1
InChIKeyGYCKIIIIVKETPY-FHTZZPAVSA-N
MW3219.30 g/mol
LogP-6.91
Rot. Bonds48

About [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 158401053) has the molecular formula C70H106F6N16O82P18S2 and a molecular weight of 3219.30 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID158401053
Molecular FormulaC70H106F6N16O82P18S2
Molecular Weight3219.30 g/mol
Exact Mass3217.92
IUPAC Name[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(O)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.C#C[C@]1(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)O.CC1NC(=O)c2ncn([C@@H]3O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]3(C)O)c2N1
InChIInChI=1S/C13H16FN4O14P3.C12H20FN4O14P3.C12H16FN2O14P3.C11H18FN2O14P3.2C11H18FN2O13P3S/c1-3-12(21)10(20)13(14,4-29-34(25,26)32-35(27,28)31-33(22,23)24)30-11(12)18-5-15-7-8(18)16-6(2)17-9(7)19;1-5-15-7-6(8(18)16-5)14-4-17(7)10-11(2,20)9(19)12(13,29-10)3-28-33(24,25)31-34(26,27)30-32(21,22)23;1-3-11(18)9(17)12(13,27-10(11)15-5-4-8(16)14-7(15)2)6-26-31(22,23)29-32(24,25)28-30(19,20)21;1-6-13-7(15)3-4-14(6)9-10(2,17)8(16)11(12,26-9)5-25-30(21,22)28-31(23,24)27-29(18,19)20;2*1-6-13-7(15)3-4-14(6)9-10(2,17)8(16)11(12,25-9)5-24-30(23,31)27-29(21,22)26-28(18,19)20/h1,5,10-11,20-21H,4H2,2H3,(H,25,26)(H,27,28)(H,16,17,19)(H2,22,23,24);4-5,9-10,15,19-20H,3H2,1-2H3,(H,16,18)(H,24,25)(H,26,27)(H2,21,22,23);1,4-5,9-10,17-18H,2,6H2,(H,14,16)(H,22,23)(H,24,25)(H2,19,20,21);3-4,8-9,16-17H,1,5H2,2H3,(H,13,15)(H,21,22)(H,23,24)(H2,18,19,20);2*3-4,8-9,16-17H,1,5H2,2H3,(H,13,15)(H,21,22)(H,23,31)(H2,18,19,20)/t10-,11+,12+,13+;5?,9-,10+,11+,12+;9-,10+,11+,12+;8-,9+,10+,11+;2*8-,9+,10+,11+,30?/m000000/s1
InChIKeyGYCKIIIIVKETPY-FHTZZPAVSA-N
XLogP-6.91
TPSA1474.80 Ų
H-Bond Donors43
H-Bond Acceptors70
Rotatable Bonds48
Heavy Atoms194
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003219.30
LogP ≤ 5-6.91
H-Bond Donors ≤ 543
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

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

Analyze [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-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 [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 158401053) is [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#C[C@]1(O)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.C#C[C@]1(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)O.CC1NC(=O)c2ncn([C@@H]3O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]3(C)O)c2N1.
What is the InChIKey of [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is GYCKIIIIVKETPY-FHTZZPAVSA-N. The full InChI is InChI=1S/C13H16FN4O14P3.C12H20FN4O14P3.C12H16FN2O14P3.C11H18FN2O14P3.2C11H18FN2O13P3S/c1-3-12(21)10(20)13(14,4-29-34(25,26)32-35(27,28)31-33(22,23)24)30-11(12)18-5-15-7-8(18)16-6(2)17-9(7)19;1-5-15-7-6(8(18)16-5)14-4-17(7)10-11(2,20)9(19)12(13,29-10)3-28-33(24,25)31-34(26,27)30-32(21,22)23;1-3-11(18)9(17)12(13,27-10(11)15-5-4-8(16)14-7(15)2)6-26-31(22,23)29-32(24,25)28-30(19,20)21;1-6-13-7(15)3-4-14(6)9-10(2,17)8(16)11(12,26-9)5-25-30(21,22)28-31(23,24)27-29(18,19)20;2*1-6-13-7(15)3-4-14(6)9-10(2,17)8(16)11(12,25-9)5-24-30(23,31)27-29(21,22)26-28(18,19)20/h1,5,10-11,20-21H,4H2,2H3,(H,25,26)(H,27,28)(H,16,17,19)(H2,22,23,24);4-5,9-10,15,19-20H,3H2,1-2H3,(H,16,18)(H,24,25)(H,26,27)(H2,21,22,23);1,4-5,9-10,17-18H,2,6H2,(H,14,16)(H,22,23)(H,24,25)(H2,19,20,21);3-4,8-9,16-17H,1,5H2,2H3,(H,13,15)(H,21,22)(H,23,24)(H2,18,19,20);2*3-4,8-9,16-17H,1,5H2,2H3,(H,13,15)(H,21,22)(H,23,31)(H2,18,19,20)/t10-,11+,12+,13+;5?,9-,10+,11+,12+;9-,10+,11+,12+;8-,9+,10+,11+;2*8-,9+,10+,11+,30?/m000000/s1.
What are the key properties of [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 3219.30 g/mol, XLogP of -6.91, 48 rotatable bonds, 43 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 158401053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).