[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C68H102F7N21O62P12 — CID 160582438

IUPAC[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](CF)(COP(=O)(O)O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(O)O)[C@@H](O)[C@@]1(C)O.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.Cc1nc2c(ncn2[C@@H]2O[C@](F)(COP(=O)(O)O)[C@@H](O)[C@@]2(C)F)c(=O)[nH]1
InChIInChI=1S/C12H15F2N4O7P.C12H18FN2O8P.C11H18FN6O12P3.C11H17FN5O13P3.C11H18FN2O14P3.C11H16FN2O8P/c1-5-16-7-6(8(19)17-5)15-4-18(7)10-11(2,13)9(20)12(14,25-10)3-24-26(21,22)23;1-7-14-8(16)3-4-15(7)10-11(2,18)9(17)12(5-13,23-10)6-22-24(19,20)21;1-6-16-7(13)2-3-18(6)10-8(12)9(19)11(28-10,4-15-17-14)5-27-32(23,24)30-33(25,26)29-31(20,21)22;1-6-15-7(18)2-3-17(6)10-8(12)9(19)11(28-10,4-14-16-13)5-27-32(23,24)30-33(25,26)29-31(20,21)22;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;1-6-13-7(15)3-4-14(6)9-10(2,17)8(16)11(12,22-9)5-21-23(18,19)20/h4,9-10,20H,3H2,1-2H3,(H,16,17,19)(H2,21,22,23);3-4,9-10,17-18H,1,5-6H2,2H3,(H,14,16)(H2,19,20,21);2-3,8-10,19H,1,4-5H2,(H2,13,16)(H,23,24)(H,25,26)(H2,20,21,22);2-3,8-10,19H,1,4-5H2,(H,15,18)(H,23,24)(H,25,26)(H2,20,21,22);3-4,8-9,16-17H,1,5H2,2H3,(H,13,15)(H,21,22)(H,23,24)(H2,18,19,20);3-4,8-9,16-17H,1,5H2,2H3,(H,13,15)(H2,18,19,20)/t2*9-,10+,11+,12+;2*8-,9+,10-,11-;2*8-,9+,10+,11+/m001100/s1
InChIKeyRBYNCLHANBFSPG-ICTHNDPFSA-N
MW2710.32 g/mol
LogP-4.02
Rot. Bonds41

About [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 160582438) has the molecular formula C68H102F7N21O62P12 and a molecular weight of 2710.32 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID160582438
Molecular FormulaC68H102F7N21O62P12
Molecular Weight2710.32 g/mol
Exact Mass2709.22
IUPAC Name[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](CF)(COP(=O)(O)O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(O)O)[C@@H](O)[C@@]1(C)O.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.Cc1nc2c(ncn2[C@@H]2O[C@](F)(COP(=O)(O)O)[C@@H](O)[C@@]2(C)F)c(=O)[nH]1
InChIInChI=1S/C12H15F2N4O7P.C12H18FN2O8P.C11H18FN6O12P3.C11H17FN5O13P3.C11H18FN2O14P3.C11H16FN2O8P/c1-5-16-7-6(8(19)17-5)15-4-18(7)10-11(2,13)9(20)12(14,25-10)3-24-26(21,22)23;1-7-14-8(16)3-4-15(7)10-11(2,18)9(17)12(5-13,23-10)6-22-24(19,20)21;1-6-16-7(13)2-3-18(6)10-8(12)9(19)11(28-10,4-15-17-14)5-27-32(23,24)30-33(25,26)29-31(20,21)22;1-6-15-7(18)2-3-17(6)10-8(12)9(19)11(28-10,4-14-16-13)5-27-32(23,24)30-33(25,26)29-31(20,21)22;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;1-6-13-7(15)3-4-14(6)9-10(2,17)8(16)11(12,22-9)5-21-23(18,19)20/h4,9-10,20H,3H2,1-2H3,(H,16,17,19)(H2,21,22,23);3-4,9-10,17-18H,1,5-6H2,2H3,(H,14,16)(H2,19,20,21);2-3,8-10,19H,1,4-5H2,(H2,13,16)(H,23,24)(H,25,26)(H2,20,21,22);2-3,8-10,19H,1,4-5H2,(H,15,18)(H,23,24)(H,25,26)(H2,20,21,22);3-4,8-9,16-17H,1,5H2,2H3,(H,13,15)(H,21,22)(H,23,24)(H2,18,19,20);3-4,8-9,16-17H,1,5H2,2H3,(H,13,15)(H2,18,19,20)/t2*9-,10+,11+,12+;2*8-,9+,10-,11-;2*8-,9+,10+,11+/m001100/s1
InChIKeyRBYNCLHANBFSPG-ICTHNDPFSA-N
XLogP-4.02
TPSA1249.26 Ų
H-Bond Donors33
H-Bond Acceptors56
Rotatable Bonds41
Heavy Atoms170
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002710.32
LogP ≤ 5-4.02
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 160582438) is [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is C=C1N=C(N)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](CF)(COP(=O)(O)O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(O)O)[C@@H](O)[C@@]1(C)O.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.Cc1nc2c(ncn2[C@@H]2O[C@](F)(COP(=O)(O)O)[C@@H](O)[C@@]2(C)F)c(=O)[nH]1.
What is the InChIKey of [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is RBYNCLHANBFSPG-ICTHNDPFSA-N. The full InChI is InChI=1S/C12H15F2N4O7P.C12H18FN2O8P.C11H18FN6O12P3.C11H17FN5O13P3.C11H18FN2O14P3.C11H16FN2O8P/c1-5-16-7-6(8(19)17-5)15-4-18(7)10-11(2,13)9(20)12(14,25-10)3-24-26(21,22)23;1-7-14-8(16)3-4-15(7)10-11(2,18)9(17)12(5-13,23-10)6-22-24(19,20)21;1-6-16-7(13)2-3-18(6)10-8(12)9(19)11(28-10,4-15-17-14)5-27-32(23,24)30-33(25,26)29-31(20,21)22;1-6-15-7(18)2-3-17(6)10-8(12)9(19)11(28-10,4-14-16-13)5-27-32(23,24)30-33(25,26)29-31(20,21)22;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;1-6-13-7(15)3-4-14(6)9-10(2,17)8(16)11(12,22-9)5-21-23(18,19)20/h4,9-10,20H,3H2,1-2H3,(H,16,17,19)(H2,21,22,23);3-4,9-10,17-18H,1,5-6H2,2H3,(H,14,16)(H2,19,20,21);2-3,8-10,19H,1,4-5H2,(H2,13,16)(H,23,24)(H,25,26)(H2,20,21,22);2-3,8-10,19H,1,4-5H2,(H,15,18)(H,23,24)(H,25,26)(H2,20,21,22);3-4,8-9,16-17H,1,5H2,2H3,(H,13,15)(H,21,22)(H,23,24)(H2,18,19,20);3-4,8-9,16-17H,1,5H2,2H3,(H,13,15)(H2,18,19,20)/t2*9-,10+,11+,12+;2*8-,9+,10-,11-;2*8-,9+,10+,11+/m001100/s1.
What are the key properties of [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 2710.32 g/mol, XLogP of -4.02, 41 rotatable bonds, 33 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 160582438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).