[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C70H107Cl2F10N23O74P18 — CID 157318567

IUPAC[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C1(F)F.C=C1N=C(N)C=CN1[C@@H]1O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.C=C1N=C(N)C=CN1[C@@H]1O[C@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C1(F)F.C=C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=C)C(F)(F)[C@@H]1O.C[C@@]1(O)[C@H](O)[C@@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ccnc21.Cc1nc2c(ncn2[C@@H]2O[C@](CN=[N+]=[N-])(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C13H20FN4O13P3.C12H18F2N3O12P3.C12H17FN7O13P3.C11H17ClF2N3O12P3.C11H18ClFN3O12P3.C11H17F3N3O12P3/c1-12(20)10(19)13(4-14,5-28-33(24,25)31-34(26,27)30-32(21,22)23)29-11(12)18-6-17-8-7(15)2-3-16-9(8)18;1-3-11(6-26-31(22,23)29-32(24,25)28-30(19,20)21)9(18)12(13,14)10(27-11)17-5-4-8(15)16-7(17)2;1-5-17-9-7(10(22)18-5)15-4-20(9)11-6(13)8(21)12(31-11,2-16-19-14)3-30-35(26,27)33-36(28,29)32-34(23,24)25;1-6-16-7(15)2-3-17(6)9-11(13,14)8(18)10(4-12,27-9)5-26-31(22,23)29-32(24,25)28-30(19,20)21;1-6-15-7(14)2-3-16(6)10-8(13)9(17)11(4-12,26-10)5-25-30(21,22)28-31(23,24)27-29(18,19)20;1-6-16-7(15)2-3-17(6)9-11(13,14)8(18)10(4-12,27-9)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,6,10-11,19-20H,4-5H2,1H3,(H2,15,16)(H,24,25)(H,26,27)(H2,21,22,23);3-5,9-10,18H,1-2,6H2,(H2,15,16)(H,22,23)(H,24,25)(H2,19,20,21);4,6,8,11,21H,2-3H2,1H3,(H,26,27)(H,28,29)(H,17,18,22)(H2,23,24,25);2-3,8-9,18H,1,4-5H2,(H2,15,16)(H,22,23)(H,24,25)(H2,19,20,21);2-3,8-10,17H,1,4-5H2,(H2,14,15)(H,21,22)(H,23,24)(H2,18,19,20);2-3,8-9,18H,1,4-5H2,(H2,15,16)(H,22,23)(H,24,25)(H2,19,20,21)/t10-,11+,12+,13+;9-,10-,11-;6-,8+,11-,12-;8-,9-,10-;8-,9+,10-,11-;8-,9-,10-/m011111/s1
InChIKeyBDWWJZAHNRDAQE-UWORKRBZSA-N
MW3273.13 g/mol
LogP0.40
Rot. Bonds55

About [[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 157318567) has the molecular formula C70H107Cl2F10N23O74P18 and a molecular weight of 3273.13 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID157318567
Molecular FormulaC70H107Cl2F10N23O74P18
Molecular Weight3273.13 g/mol
Exact Mass3270.98
IUPAC Name[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C1(F)F.C=C1N=C(N)C=CN1[C@@H]1O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.C=C1N=C(N)C=CN1[C@@H]1O[C@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C1(F)F.C=C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=C)C(F)(F)[C@@H]1O.C[C@@]1(O)[C@H](O)[C@@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ccnc21.Cc1nc2c(ncn2[C@@H]2O[C@](CN=[N+]=[N-])(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C13H20FN4O13P3.C12H18F2N3O12P3.C12H17FN7O13P3.C11H17ClF2N3O12P3.C11H18ClFN3O12P3.C11H17F3N3O12P3/c1-12(20)10(19)13(4-14,5-28-33(24,25)31-34(26,27)30-32(21,22)23)29-11(12)18-6-17-8-7(15)2-3-16-9(8)18;1-3-11(6-26-31(22,23)29-32(24,25)28-30(19,20)21)9(18)12(13,14)10(27-11)17-5-4-8(15)16-7(17)2;1-5-17-9-7(10(22)18-5)15-4-20(9)11-6(13)8(21)12(31-11,2-16-19-14)3-30-35(26,27)33-36(28,29)32-34(23,24)25;1-6-16-7(15)2-3-17(6)9-11(13,14)8(18)10(4-12,27-9)5-26-31(22,23)29-32(24,25)28-30(19,20)21;1-6-15-7(14)2-3-16(6)10-8(13)9(17)11(4-12,26-10)5-25-30(21,22)28-31(23,24)27-29(18,19)20;1-6-16-7(15)2-3-17(6)9-11(13,14)8(18)10(4-12,27-9)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,6,10-11,19-20H,4-5H2,1H3,(H2,15,16)(H,24,25)(H,26,27)(H2,21,22,23);3-5,9-10,18H,1-2,6H2,(H2,15,16)(H,22,23)(H,24,25)(H2,19,20,21);4,6,8,11,21H,2-3H2,1H3,(H,26,27)(H,28,29)(H,17,18,22)(H2,23,24,25);2-3,8-9,18H,1,4-5H2,(H2,15,16)(H,22,23)(H,24,25)(H2,19,20,21);2-3,8-10,17H,1,4-5H2,(H2,14,15)(H,21,22)(H,23,24)(H2,18,19,20);2-3,8-9,18H,1,4-5H2,(H2,15,16)(H,22,23)(H,24,25)(H2,19,20,21)/t10-,11+,12+,13+;9-,10-,11-;6-,8+,11-,12-;8-,9-,10-;8-,9+,10-,11-;8-,9-,10-/m011111/s1
InChIKeyBDWWJZAHNRDAQE-UWORKRBZSA-N
XLogP0.40
TPSA1491.45 Ų
H-Bond Donors37
H-Bond Acceptors70
Rotatable Bonds55
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003273.13
LogP ≤ 50.40
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 157318567) is [[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1N=C(N)C=CN1[C@@H]1O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C1(F)F.C=C1N=C(N)C=CN1[C@@H]1O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.C=C1N=C(N)C=CN1[C@@H]1O[C@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C1(F)F.C=C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=C)C(F)(F)[C@@H]1O.C[C@@]1(O)[C@H](O)[C@@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ccnc21.Cc1nc2c(ncn2[C@@H]2O[C@](CN=[N+]=[N-])(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)[nH]1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is BDWWJZAHNRDAQE-UWORKRBZSA-N. The full InChI is InChI=1S/C13H20FN4O13P3.C12H18F2N3O12P3.C12H17FN7O13P3.C11H17ClF2N3O12P3.C11H18ClFN3O12P3.C11H17F3N3O12P3/c1-12(20)10(19)13(4-14,5-28-33(24,25)31-34(26,27)30-32(21,22)23)29-11(12)18-6-17-8-7(15)2-3-16-9(8)18;1-3-11(6-26-31(22,23)29-32(24,25)28-30(19,20)21)9(18)12(13,14)10(27-11)17-5-4-8(15)16-7(17)2;1-5-17-9-7(10(22)18-5)15-4-20(9)11-6(13)8(21)12(31-11,2-16-19-14)3-30-35(26,27)33-36(28,29)32-34(23,24)25;1-6-16-7(15)2-3-17(6)9-11(13,14)8(18)10(4-12,27-9)5-26-31(22,23)29-32(24,25)28-30(19,20)21;1-6-15-7(14)2-3-16(6)10-8(13)9(17)11(4-12,26-10)5-25-30(21,22)28-31(23,24)27-29(18,19)20;1-6-16-7(15)2-3-17(6)9-11(13,14)8(18)10(4-12,27-9)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,6,10-11,19-20H,4-5H2,1H3,(H2,15,16)(H,24,25)(H,26,27)(H2,21,22,23);3-5,9-10,18H,1-2,6H2,(H2,15,16)(H,22,23)(H,24,25)(H2,19,20,21);4,6,8,11,21H,2-3H2,1H3,(H,26,27)(H,28,29)(H,17,18,22)(H2,23,24,25);2-3,8-9,18H,1,4-5H2,(H2,15,16)(H,22,23)(H,24,25)(H2,19,20,21);2-3,8-10,17H,1,4-5H2,(H2,14,15)(H,21,22)(H,23,24)(H2,18,19,20);2-3,8-9,18H,1,4-5H2,(H2,15,16)(H,22,23)(H,24,25)(H2,19,20,21)/t10-,11+,12+,13+;9-,10-,11-;6-,8+,11-,12-;8-,9-,10-;8-,9+,10-,11-;8-,9-,10-/m011111/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 3273.13 g/mol, XLogP of 0.40, 55 rotatable bonds, 37 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 157318567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).