(2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C86H93F5N25O41P7S6 — CID 160955992

IUPAC(2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](c2csc3c(N)ccnc23)[C@H](F)[C@@H]1O)Oc1ccccc1.Cc1ncnc2c([C@@H]3O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@H]3F)csc12.Cc1ncnc2c([C@@H]3O[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(N=[N+]=[N-])[C@@H](O)[C@H]3F)csc12.Cc1ncnc2c([C@@H]3O[C@](C#N)(CO)[C@@H](O)[C@H]3F)csc12.N#C[C@]1(CO)O[C@@H](c2csc3c(N)ccnc23)[C@H](O)[C@@H]1O.[C-]#[N+][C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2csc3c(C)ncnc23)[C@H](F)[C@@H]1O
InChIInChI=1S/C23H26FN6O7PS.C13H15FN3O12P3S.C13H12FN3O3S.C13H13N3O4S.C12H15FN5O12P3S.C12H12FN5O3S/c1-3-34-22(32)13(2)28-38(33,37-14-7-5-4-6-8-14)35-12-23(29-30-26)21(31)17(24)19(36-23)15-11-39-20-16(25)9-10-27-18(15)20;1-6-11-9(17-5-16-6)7(3-33-11)10-8(14)12(18)13(15-2,27-10)4-26-31(22,23)29-32(24,25)28-30(19,20)21;1-6-11-9(17-5-16-6)7(2-21-11)10-8(14)12(19)13(3-15,4-18)20-10;14-4-13(5-17)12(19)9(18)10(20-13)6-3-21-11-7(15)1-2-16-8(6)11;1-5-10-8(16-4-15-5)6(2-34-10)9-7(13)11(19)12(28-9,17-18-14)3-27-32(23,24)30-33(25,26)29-31(20,21)22;1-5-10-8(16-4-15-5)6(2-22-10)9-7(13)11(20)12(3-19,21-9)17-18-14/h4-11,13,17,19,21,31H,3,12H2,1-2H3,(H2,25,27)(H,28,33);3,5,8,10,12,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2,5,8,10,12,18-19H,4H2,1H3;1-3,9-10,12,17-19H,5H2,(H2,15,16);2,4,7,9,11,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22);2,4,7,9,11,19-20H,3H2,1H3/t13-,17-,19-,21-,23+,38?;2*8-,10-,12-,13+;9-,10-,12-,13+;2*7-,9-,11-,12+/m000000/s1
InChIKeySWJWGKCIKDXLIN-HLAJIYBASA-N
MW2637.03 g/mol
LogP10.97
Rot. Bonds35

About (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

(2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 160955992) has the molecular formula C86H93F5N25O41P7S6 and a molecular weight of 2637.03 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID160955992
Molecular FormulaC86H93F5N25O41P7S6
Molecular Weight2637.03 g/mol
Exact Mass2635.24
IUPAC Name(2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](c2csc3c(N)ccnc23)[C@H](F)[C@@H]1O)Oc1ccccc1.Cc1ncnc2c([C@@H]3O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@H]3F)csc12.Cc1ncnc2c([C@@H]3O[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(N=[N+]=[N-])[C@@H](O)[C@H]3F)csc12.Cc1ncnc2c([C@@H]3O[C@](C#N)(CO)[C@@H](O)[C@H]3F)csc12.N#C[C@]1(CO)O[C@@H](c2csc3c(N)ccnc23)[C@H](O)[C@@H]1O.[C-]#[N+][C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2csc3c(C)ncnc23)[C@H](F)[C@@H]1O
InChIInChI=1S/C23H26FN6O7PS.C13H15FN3O12P3S.C13H12FN3O3S.C13H13N3O4S.C12H15FN5O12P3S.C12H12FN5O3S/c1-3-34-22(32)13(2)28-38(33,37-14-7-5-4-6-8-14)35-12-23(29-30-26)21(31)17(24)19(36-23)15-11-39-20-16(25)9-10-27-18(15)20;1-6-11-9(17-5-16-6)7(3-33-11)10-8(14)12(18)13(15-2,27-10)4-26-31(22,23)29-32(24,25)28-30(19,20)21;1-6-11-9(17-5-16-6)7(2-21-11)10-8(14)12(19)13(3-15,4-18)20-10;14-4-13(5-17)12(19)9(18)10(20-13)6-3-21-11-7(15)1-2-16-8(6)11;1-5-10-8(16-4-15-5)6(2-34-10)9-7(13)11(19)12(28-9,17-18-14)3-27-32(23,24)30-33(25,26)29-31(20,21)22;1-5-10-8(16-4-15-5)6(2-22-10)9-7(13)11(20)12(3-19,21-9)17-18-14/h4-11,13,17,19,21,31H,3,12H2,1-2H3,(H2,25,27)(H,28,33);3,5,8,10,12,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2,5,8,10,12,18-19H,4H2,1H3;1-3,9-10,12,17-19H,5H2,(H2,15,16);2,4,7,9,11,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22);2,4,7,9,11,19-20H,3H2,1H3/t13-,17-,19-,21-,23+,38?;2*8-,10-,12-,13+;9-,10-,12-,13+;2*7-,9-,11-,12+/m000000/s1
InChIKeySWJWGKCIKDXLIN-HLAJIYBASA-N
XLogP10.97
TPSA1030.34 Ų
H-Bond Donors21
H-Bond Acceptors56
Rotatable Bonds35
Heavy Atoms170
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002637.03
LogP ≤ 510.97
H-Bond Donors ≤ 521
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-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 (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 160955992) is (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](c2csc3c(N)ccnc23)[C@H](F)[C@@H]1O)Oc1ccccc1.Cc1ncnc2c([C@@H]3O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@H]3F)csc12.Cc1ncnc2c([C@@H]3O[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(N=[N+]=[N-])[C@@H](O)[C@H]3F)csc12.Cc1ncnc2c([C@@H]3O[C@](C#N)(CO)[C@@H](O)[C@H]3F)csc12.N#C[C@]1(CO)O[C@@H](c2csc3c(N)ccnc23)[C@H](O)[C@@H]1O.[C-]#[N+][C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2csc3c(C)ncnc23)[C@H](F)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is SWJWGKCIKDXLIN-HLAJIYBASA-N. The full InChI is InChI=1S/C23H26FN6O7PS.C13H15FN3O12P3S.C13H12FN3O3S.C13H13N3O4S.C12H15FN5O12P3S.C12H12FN5O3S/c1-3-34-22(32)13(2)28-38(33,37-14-7-5-4-6-8-14)35-12-23(29-30-26)21(31)17(24)19(36-23)15-11-39-20-16(25)9-10-27-18(15)20;1-6-11-9(17-5-16-6)7(3-33-11)10-8(14)12(18)13(15-2,27-10)4-26-31(22,23)29-32(24,25)28-30(19,20)21;1-6-11-9(17-5-16-6)7(2-21-11)10-8(14)12(19)13(3-15,4-18)20-10;14-4-13(5-17)12(19)9(18)10(20-13)6-3-21-11-7(15)1-2-16-8(6)11;1-5-10-8(16-4-15-5)6(2-34-10)9-7(13)11(19)12(28-9,17-18-14)3-27-32(23,24)30-33(25,26)29-31(20,21)22;1-5-10-8(16-4-15-5)6(2-22-10)9-7(13)11(20)12(3-19,21-9)17-18-14/h4-11,13,17,19,21,31H,3,12H2,1-2H3,(H2,25,27)(H,28,33);3,5,8,10,12,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2,5,8,10,12,18-19H,4H2,1H3;1-3,9-10,12,17-19H,5H2,(H2,15,16);2,4,7,9,11,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22);2,4,7,9,11,19-20H,3H2,1H3/t13-,17-,19-,21-,23+,38?;2*8-,10-,12-,13+;9-,10-,12-,13+;2*7-,9-,11-,12+/m000000/s1.
What are the key properties of (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
(2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 2637.03 g/mol, XLogP of 10.97, 35 rotatable bonds, 21 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol;[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolane-2-carbonitrile;[[(2R,3R,4R,5S)-4-fluoro-3-hydroxy-2-isocyano-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 160955992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).