[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid

C118H141Cl13F4N36O54P12 — CID 160543152

IUPAC[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21
InChIInChI=1S/C22H29ClN6O9P2.C20H23Cl3N6O9P2.C20H26Cl2N6O9P2.C20H23ClF2N6O9P2.C18H20Cl4N6O9P2.C18H20Cl2F2N6O9P2/c1-22(2,39(32,33)34)40(35,36)37-10-14-16(30)17(31)20(38-14)29-19-15(26-27-29)18(24-21(23)25-19)28(3)13-9-8-11-6-4-5-7-12(11)13;1-28(11-7-6-9-4-2-3-5-10(9)11)16-13-17(25-19(21)24-16)29(27-26-13)18-15(31)14(30)12(38-18)8-37-40(35,36)20(22,23)39(32,33)34;1-20(2,38(31,32)33)39(34,35)36-9-12-14(29)15(30)18(37-12)28-17-13(25-26-28)16(23-19(22)24-17)27(3)8-10-6-4-5-7-11(10)21;1-28(11-7-6-9-4-2-3-5-10(9)11)16-13-17(25-19(21)24-16)29(27-26-13)18-15(31)14(30)12(38-18)8-37-40(35,36)20(22,23)39(32,33)34;2*1-27(6-8-4-2-3-5-9(8)19)14-11-15(24-17(20)23-14)28(26-25-11)16-13(30)12(29)10(37-16)7-36-39(34,35)18(21,22)38(31,32)33/h4-7,13-14,16-17,20,30-31H,8-10H2,1-3H3,(H,35,36)(H2,32,33,34);2-5,11-12,14-15,18,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34);4-7,12,14-15,18,29-30H,8-9H2,1-3H3,(H,34,35)(H2,31,32,33);2-5,11-12,14-15,18,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34);2*2-5,10,12-13,16,29-30H,6-7H2,1H3,(H,34,35)(H2,31,32,33)/t13-,14+,16+,17+,20+;11-,12+,14+,15+,18+;12-,14-,15-,18-;11-,12+,14+,15+,18+;2*10-,12-,13-,16-/m001011/s1
InChIKeyQXBGJYKEGUQQCP-SYJWSUSCSA-N
MW3836.19 g/mol
LogP11.23
Rot. Bonds51

About [[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid

[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (PubChem CID 160543152) has the molecular formula C118H141Cl13F4N36O54P12 and a molecular weight of 3836.19 g/mol. Its IUPAC name is [[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
PubChem CID160543152
Molecular FormulaC118H141Cl13F4N36O54P12
Molecular Weight3836.19 g/mol
Exact Mass3828.21
IUPAC Name[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21
InChIInChI=1S/C22H29ClN6O9P2.C20H23Cl3N6O9P2.C20H26Cl2N6O9P2.C20H23ClF2N6O9P2.C18H20Cl4N6O9P2.C18H20Cl2F2N6O9P2/c1-22(2,39(32,33)34)40(35,36)37-10-14-16(30)17(31)20(38-14)29-19-15(26-27-29)18(24-21(23)25-19)28(3)13-9-8-11-6-4-5-7-12(11)13;1-28(11-7-6-9-4-2-3-5-10(9)11)16-13-17(25-19(21)24-16)29(27-26-13)18-15(31)14(30)12(38-18)8-37-40(35,36)20(22,23)39(32,33)34;1-20(2,38(31,32)33)39(34,35)36-9-12-14(29)15(30)18(37-12)28-17-13(25-26-28)16(23-19(22)24-17)27(3)8-10-6-4-5-7-11(10)21;1-28(11-7-6-9-4-2-3-5-10(9)11)16-13-17(25-19(21)24-16)29(27-26-13)18-15(31)14(30)12(38-18)8-37-40(35,36)20(22,23)39(32,33)34;2*1-27(6-8-4-2-3-5-9(8)19)14-11-15(24-17(20)23-14)28(26-25-11)16-13(30)12(29)10(37-16)7-36-39(34,35)18(21,22)38(31,32)33/h4-7,13-14,16-17,20,30-31H,8-10H2,1-3H3,(H,35,36)(H2,32,33,34);2-5,11-12,14-15,18,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34);4-7,12,14-15,18,29-30H,8-9H2,1-3H3,(H,34,35)(H2,31,32,33);2-5,11-12,14-15,18,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34);2*2-5,10,12-13,16,29-30H,6-7H2,1H3,(H,34,35)(H2,31,32,33)/t13-,14+,16+,17+,20+;11-,12+,14+,15+,18+;12-,14-,15-,18-;11-,12+,14+,15+,18+;2*10-,12-,13-,16-/m001011/s1
InChIKeyQXBGJYKEGUQQCP-SYJWSUSCSA-N
XLogP11.23
TPSA1280.88 Ų
H-Bond Donors30
H-Bond Acceptors72
Rotatable Bonds51
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003836.19
LogP ≤ 511.23
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1072

Analyze [[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The IUPAC name of [[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (CID 160543152) is [[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The canonical SMILES for [[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.
What is the InChIKey of [[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The InChIKey is QXBGJYKEGUQQCP-SYJWSUSCSA-N. The full InChI is InChI=1S/C22H29ClN6O9P2.C20H23Cl3N6O9P2.C20H26Cl2N6O9P2.C20H23ClF2N6O9P2.C18H20Cl4N6O9P2.C18H20Cl2F2N6O9P2/c1-22(2,39(32,33)34)40(35,36)37-10-14-16(30)17(31)20(38-14)29-19-15(26-27-29)18(24-21(23)25-19)28(3)13-9-8-11-6-4-5-7-12(11)13;1-28(11-7-6-9-4-2-3-5-10(9)11)16-13-17(25-19(21)24-16)29(27-26-13)18-15(31)14(30)12(38-18)8-37-40(35,36)20(22,23)39(32,33)34;1-20(2,38(31,32)33)39(34,35)36-9-12-14(29)15(30)18(37-12)28-17-13(25-26-28)16(23-19(22)24-17)27(3)8-10-6-4-5-7-11(10)21;1-28(11-7-6-9-4-2-3-5-10(9)11)16-13-17(25-19(21)24-16)29(27-26-13)18-15(31)14(30)12(38-18)8-37-40(35,36)20(22,23)39(32,33)34;2*1-27(6-8-4-2-3-5-9(8)19)14-11-15(24-17(20)23-14)28(26-25-11)16-13(30)12(29)10(37-16)7-36-39(34,35)18(21,22)38(31,32)33/h4-7,13-14,16-17,20,30-31H,8-10H2,1-3H3,(H,35,36)(H2,32,33,34);2-5,11-12,14-15,18,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34);4-7,12,14-15,18,29-30H,8-9H2,1-3H3,(H,34,35)(H2,31,32,33);2-5,11-12,14-15,18,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34);2*2-5,10,12-13,16,29-30H,6-7H2,1H3,(H,34,35)(H2,31,32,33)/t13-,14+,16+,17+,20+;11-,12+,14+,15+,18+;12-,14-,15-,18-;11-,12+,14+,15+,18+;2*10-,12-,13-,16-/m001011/s1.
What are the key properties of [[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid has a molecular weight of 3836.19 g/mol, XLogP of 11.23, 51 rotatable bonds, 30 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 160543152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).