[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C110H137Cl10F2N37O54P12S — CID 162133418

IUPAC[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCN(Cc1ccccc1)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.CO[C@H]1[C@@H](O)[C@H](n2nnc3c(N(C)Cc4ccccc4)nc(Cl)nc32)O[C@@H]1COP(=O)(O)CP(=O)(O)O.CS(=O)(=O)N[C@H]1[C@@H](O)[C@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)O[C@@H]1COP(=O)(O)CP(=O)(O)O.C[C@@H](c1ccccc1Cl)N(C)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.C[C@]1(COP(=O)(O)CP(=O)(O)O)O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)C(F)(F)C[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H24Cl2N6O9P2.C19H25ClN6O9P2.C18H20Cl2F2N6O8P2.C18H23Cl2N7O10P2S.C18H22Cl2N6O9P2.C18H23ClN6O9P2/c1-9(10-5-3-4-6-11(10)20)26(2)16-13-17(23-19(21)22-16)27(25-24-13)18-15(29)14(28)12(36-18)7-35-38(33,34)8-37(30,31)32;1-25(8-11-6-4-3-5-7-11)16-13-17(22-19(20)21-16)26(24-23-13)18-14(27)15(33-2)12(35-18)9-34-37(31,32)10-36(28,29)30;19-9-4-2-1-3-8(9)6-23-14-11-15(25-17(20)24-14)28(27-26-11)16-13(30)12(29)10(36-16)5-18(21,22)37(31,32)7-38(33,34)35;1-40(34,35)25-12-11(7-36-39(32,33)8-38(29,30)31)37-17(14(12)28)27-16-13(24-26-27)15(22-18(20)23-16)21-6-9-4-2-3-5-10(9)19;1-18(7-34-37(32,33)8-36(29,30)31)13(28)12(27)16(35-18)26-15-11(24-25-26)14(22-17(20)23-15)21-6-9-4-2-3-5-10(9)19;1-24(7-10-5-3-2-4-6-10)15-12-16(21-18(19)20-15)25(23-22-12)17-14(27)13(26)11(34-17)8-33-36(31,32)9-35(28,29)30/h3-6,9,12,14-15,18,28-29H,7-8H2,1-2H3,(H,33,34)(H2,30,31,32);3-7,12,14-15,18,27H,8-10H2,1-2H3,(H,31,32)(H2,28,29,30);1-4,10,12-13,16,29-30H,5-7H2,(H,31,32)(H,23,24,25)(H2,33,34,35);2-5,11-12,14,17,25,28H,6-8H2,1H3,(H,32,33)(H,21,22,23)(H2,29,30,31);2-5,12-13,16,27-28H,6-8H2,1H3,(H,32,33)(H,21,22,23)(H2,29,30,31);2-6,11,13-14,17,26-27H,7-9H2,1H3,(H,31,32)(H2,28,29,30)/t9-,12+,14+,15+,18+;12-,14-,15-,18-;10-,12-,13-,16-;11-,12-,14-,17-;12-,13+,16-,18-;11-,13-,14-,17-/m011111/s1
InChIKeyZIYNTFOEIOIYEA-CHPWTHHVSA-N
MW3637.79 g/mol
LogP7.56
Rot. Bonds57

About [[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 162133418) has the molecular formula C110H137Cl10F2N37O54P12S and a molecular weight of 3637.79 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID162133418
Molecular FormulaC110H137Cl10F2N37O54P12S
Molecular Weight3637.79 g/mol
Exact Mass3631.25
IUPAC Name[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCN(Cc1ccccc1)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.CO[C@H]1[C@@H](O)[C@H](n2nnc3c(N(C)Cc4ccccc4)nc(Cl)nc32)O[C@@H]1COP(=O)(O)CP(=O)(O)O.CS(=O)(=O)N[C@H]1[C@@H](O)[C@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)O[C@@H]1COP(=O)(O)CP(=O)(O)O.C[C@@H](c1ccccc1Cl)N(C)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.C[C@]1(COP(=O)(O)CP(=O)(O)O)O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)C(F)(F)C[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H24Cl2N6O9P2.C19H25ClN6O9P2.C18H20Cl2F2N6O8P2.C18H23Cl2N7O10P2S.C18H22Cl2N6O9P2.C18H23ClN6O9P2/c1-9(10-5-3-4-6-11(10)20)26(2)16-13-17(23-19(21)22-16)27(25-24-13)18-15(29)14(28)12(36-18)7-35-38(33,34)8-37(30,31)32;1-25(8-11-6-4-3-5-7-11)16-13-17(22-19(20)21-16)26(24-23-13)18-14(27)15(33-2)12(35-18)9-34-37(31,32)10-36(28,29)30;19-9-4-2-1-3-8(9)6-23-14-11-15(25-17(20)24-14)28(27-26-11)16-13(30)12(29)10(36-16)5-18(21,22)37(31,32)7-38(33,34)35;1-40(34,35)25-12-11(7-36-39(32,33)8-38(29,30)31)37-17(14(12)28)27-16-13(24-26-27)15(22-18(20)23-16)21-6-9-4-2-3-5-10(9)19;1-18(7-34-37(32,33)8-36(29,30)31)13(28)12(27)16(35-18)26-15-11(24-25-26)14(22-17(20)23-15)21-6-9-4-2-3-5-10(9)19;1-24(7-10-5-3-2-4-6-10)15-12-16(21-18(19)20-15)25(23-22-12)17-14(27)13(26)11(34-17)8-33-36(31,32)9-35(28,29)30/h3-6,9,12,14-15,18,28-29H,7-8H2,1-2H3,(H,33,34)(H2,30,31,32);3-7,12,14-15,18,27H,8-10H2,1-2H3,(H,31,32)(H2,28,29,30);1-4,10,12-13,16,29-30H,5-7H2,(H,31,32)(H,23,24,25)(H2,33,34,35);2-5,11-12,14,17,25,28H,6-8H2,1H3,(H,32,33)(H,21,22,23)(H2,29,30,31);2-5,12-13,16,27-28H,6-8H2,1H3,(H,32,33)(H,21,22,23)(H2,29,30,31);2-6,11,13-14,17,26-27H,7-9H2,1H3,(H,31,32)(H2,28,29,30)/t9-,12+,14+,15+,18+;12-,14-,15-,18-;10-,12-,13-,16-;11-,12-,14-,17-;12-,13+,16-,18-;11-,13-,14-,17-/m011111/s1
InChIKeyZIYNTFOEIOIYEA-CHPWTHHVSA-N
XLogP7.56
TPSA1312.96 Ų
H-Bond Donors32
H-Bond Acceptors72
Rotatable Bonds57
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003637.79
LogP ≤ 57.56
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1072

Analyze [[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Related Compounds

CID 157086284
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CID 158615740
CID 158615740
CID 159043810
CID 159043810
CID 159200403
CID 159200403
CID 159266310
CID 159266310
CID 159426495
CID 159426495
CID 159551549
CID 159551549
CID 159775116
CID 159775116
CID 160543152
CID 160543152
CID 160670839
CID 160670839

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 162133418) is [[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CN(Cc1ccccc1)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.CO[C@H]1[C@@H](O)[C@H](n2nnc3c(N(C)Cc4ccccc4)nc(Cl)nc32)O[C@@H]1COP(=O)(O)CP(=O)(O)O.CS(=O)(=O)N[C@H]1[C@@H](O)[C@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)O[C@@H]1COP(=O)(O)CP(=O)(O)O.C[C@@H](c1ccccc1Cl)N(C)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.C[C@]1(COP(=O)(O)CP(=O)(O)O)O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)C(F)(F)C[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is ZIYNTFOEIOIYEA-CHPWTHHVSA-N. The full InChI is InChI=1S/C19H24Cl2N6O9P2.C19H25ClN6O9P2.C18H20Cl2F2N6O8P2.C18H23Cl2N7O10P2S.C18H22Cl2N6O9P2.C18H23ClN6O9P2/c1-9(10-5-3-4-6-11(10)20)26(2)16-13-17(23-19(21)22-16)27(25-24-13)18-15(29)14(28)12(36-18)7-35-38(33,34)8-37(30,31)32;1-25(8-11-6-4-3-5-7-11)16-13-17(22-19(20)21-16)26(24-23-13)18-14(27)15(33-2)12(35-18)9-34-37(31,32)10-36(28,29)30;19-9-4-2-1-3-8(9)6-23-14-11-15(25-17(20)24-14)28(27-26-11)16-13(30)12(29)10(36-16)5-18(21,22)37(31,32)7-38(33,34)35;1-40(34,35)25-12-11(7-36-39(32,33)8-38(29,30)31)37-17(14(12)28)27-16-13(24-26-27)15(22-18(20)23-16)21-6-9-4-2-3-5-10(9)19;1-18(7-34-37(32,33)8-36(29,30)31)13(28)12(27)16(35-18)26-15-11(24-25-26)14(22-17(20)23-15)21-6-9-4-2-3-5-10(9)19;1-24(7-10-5-3-2-4-6-10)15-12-16(21-18(19)20-15)25(23-22-12)17-14(27)13(26)11(34-17)8-33-36(31,32)9-35(28,29)30/h3-6,9,12,14-15,18,28-29H,7-8H2,1-2H3,(H,33,34)(H2,30,31,32);3-7,12,14-15,18,27H,8-10H2,1-2H3,(H,31,32)(H2,28,29,30);1-4,10,12-13,16,29-30H,5-7H2,(H,31,32)(H,23,24,25)(H2,33,34,35);2-5,11-12,14,17,25,28H,6-8H2,1H3,(H,32,33)(H,21,22,23)(H2,29,30,31);2-5,12-13,16,27-28H,6-8H2,1H3,(H,32,33)(H,21,22,23)(H2,29,30,31);2-6,11,13-14,17,26-27H,7-9H2,1H3,(H,31,32)(H2,28,29,30)/t9-,12+,14+,15+,18+;12-,14-,15-,18-;10-,12-,13-,16-;11-,12-,14-,17-;12-,13+,16-,18-;11-,13-,14-,17-/m011111/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 3637.79 g/mol, XLogP of 7.56, 57 rotatable bonds, 32 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]-1,1-difluoroethyl]-hydroxyphosphoryl]methylphosphonic acid;[[(2S,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxy-3-(methanesulfonamido)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 162133418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).