[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C135H168Cl7F4N43O63P14S — CID 161234215

IUPAC[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(C)CCc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.Cc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.N#Cc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(C(F)(F)F)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(CC4CC4)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(F)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(SCC4CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H31ClN6O9P2.C21H27ClN6O9P2S.C21H27ClN6O9P2.C18H20ClF3N6O9P2.C18H20ClN7O9P2.C18H23ClN6O9P2.C17H20ClFN6O9P2/c1-12(2)7-8-16-25-20(24-9-13-5-3-4-6-14(13)23)17-21(26-16)29(28-27-17)22-19(31)18(30)15(38-22)10-37-40(35,36)11-39(32,33)34;22-13-4-2-1-3-12(13)7-23-18-15-19(25-21(24-18)40-9-11-5-6-11)28(27-26-15)20-17(30)16(29)14(37-20)8-36-39(34,35)10-38(31,32)33;22-13-4-2-1-3-12(13)8-23-19-16-20(25-15(24-19)7-11-5-6-11)28(27-26-16)21-18(30)17(29)14(37-21)9-36-39(34,35)10-38(31,32)33;19-9-4-2-1-3-8(9)5-23-14-11-15(25-17(24-14)18(20,21)22)28(27-26-11)16-13(30)12(29)10(37-16)6-36-39(34,35)7-38(31,32)33;19-10-4-2-1-3-9(10)6-21-16-13-17(23-12(5-20)22-16)26(25-24-13)18-15(28)14(27)11(35-18)7-34-37(32,33)8-36(29,30)31;1-9-21-16(20-6-10-4-2-3-5-11(10)19)13-17(22-9)25(24-23-13)18-15(27)14(26)12(34-18)7-33-36(31,32)8-35(28,29)30;18-9-4-2-1-3-8(9)5-20-14-11-15(22-17(19)21-14)25(24-23-11)16-13(27)12(26)10(34-16)6-33-36(31,32)7-35(28,29)30/h3-6,12,15,18-19,22,30-31H,7-11H2,1-2H3,(H,35,36)(H,24,25,26)(H2,32,33,34);1-4,11,14,16-17,20,29-30H,5-10H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,11,14,17-18,21,29-30H,5-10H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12-13,16,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,11,14-15,18,27-28H,6-8H2,(H,32,33)(H,21,22,23)(H2,29,30,31);2-5,12,14-15,18,26-27H,6-8H2,1H3,(H,31,32)(H,20,21,22)(H2,28,29,30);1-4,10,12-13,16,26-27H,5-7H2,(H,31,32)(H,20,21,22)(H2,28,29,30)/t15-,18-,19-,22-;14-,16-,17-,20-;14-,17-,18-,21-;10-,12-,13-,16-;11-,14-,15-,18-;12-,14-,15-,18-;10-,12-,13-,16-/m1111111/s1
InChIKeyUZDQSZPYDXQNBL-KUGLMPRFSA-N
MW4190.93 g/mol
LogP8.48
Rot. Bonds71

About [[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 161234215) has the molecular formula C135H168Cl7F4N43O63P14S and a molecular weight of 4190.93 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID161234215
Molecular FormulaC135H168Cl7F4N43O63P14S
Molecular Weight4190.93 g/mol
Exact Mass4185.51
IUPAC Name[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(C)CCc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.Cc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.N#Cc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(C(F)(F)F)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(CC4CC4)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(F)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(SCC4CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H31ClN6O9P2.C21H27ClN6O9P2S.C21H27ClN6O9P2.C18H20ClF3N6O9P2.C18H20ClN7O9P2.C18H23ClN6O9P2.C17H20ClFN6O9P2/c1-12(2)7-8-16-25-20(24-9-13-5-3-4-6-14(13)23)17-21(26-16)29(28-27-17)22-19(31)18(30)15(38-22)10-37-40(35,36)11-39(32,33)34;22-13-4-2-1-3-12(13)7-23-18-15-19(25-21(24-18)40-9-11-5-6-11)28(27-26-15)20-17(30)16(29)14(37-20)8-36-39(34,35)10-38(31,32)33;22-13-4-2-1-3-12(13)8-23-19-16-20(25-15(24-19)7-11-5-6-11)28(27-26-16)21-18(30)17(29)14(37-21)9-36-39(34,35)10-38(31,32)33;19-9-4-2-1-3-8(9)5-23-14-11-15(25-17(24-14)18(20,21)22)28(27-26-11)16-13(30)12(29)10(37-16)6-36-39(34,35)7-38(31,32)33;19-10-4-2-1-3-9(10)6-21-16-13-17(23-12(5-20)22-16)26(25-24-13)18-15(28)14(27)11(35-18)7-34-37(32,33)8-36(29,30)31;1-9-21-16(20-6-10-4-2-3-5-11(10)19)13-17(22-9)25(24-23-13)18-15(27)14(26)12(34-18)7-33-36(31,32)8-35(28,29)30;18-9-4-2-1-3-8(9)5-20-14-11-15(22-17(19)21-14)25(24-23-11)16-13(27)12(26)10(34-16)6-33-36(31,32)7-35(28,29)30/h3-6,12,15,18-19,22,30-31H,7-11H2,1-2H3,(H,35,36)(H,24,25,26)(H2,32,33,34);1-4,11,14,16-17,20,29-30H,5-10H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,11,14,17-18,21,29-30H,5-10H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12-13,16,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,11,14-15,18,27-28H,6-8H2,(H,32,33)(H,21,22,23)(H2,29,30,31);2-5,12,14-15,18,26-27H,6-8H2,1H3,(H,31,32)(H,20,21,22)(H2,28,29,30);1-4,10,12-13,16,26-27H,5-7H2,(H,31,32)(H,20,21,22)(H2,28,29,30)/t15-,18-,19-,22-;14-,16-,17-,20-;14-,17-,18-,21-;10-,12-,13-,16-;11-,14-,15-,18-;12-,14-,15-,18-;10-,12-,13-,16-/m1111111/s1
InChIKeyUZDQSZPYDXQNBL-KUGLMPRFSA-N
XLogP8.48
TPSA1579.68 Ų
H-Bond Donors42
H-Bond Acceptors86
Rotatable Bonds71
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004190.93
LogP ≤ 58.48
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1086

Analyze [[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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What is the IUPAC name of [[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 161234215) is [[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CC(C)CCc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.Cc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.N#Cc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(C(F)(F)F)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(CC4CC4)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(F)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(SCC4CC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is UZDQSZPYDXQNBL-KUGLMPRFSA-N. The full InChI is InChI=1S/C22H31ClN6O9P2.C21H27ClN6O9P2S.C21H27ClN6O9P2.C18H20ClF3N6O9P2.C18H20ClN7O9P2.C18H23ClN6O9P2.C17H20ClFN6O9P2/c1-12(2)7-8-16-25-20(24-9-13-5-3-4-6-14(13)23)17-21(26-16)29(28-27-17)22-19(31)18(30)15(38-22)10-37-40(35,36)11-39(32,33)34;22-13-4-2-1-3-12(13)7-23-18-15-19(25-21(24-18)40-9-11-5-6-11)28(27-26-15)20-17(30)16(29)14(37-20)8-36-39(34,35)10-38(31,32)33;22-13-4-2-1-3-12(13)8-23-19-16-20(25-15(24-19)7-11-5-6-11)28(27-26-16)21-18(30)17(29)14(37-21)9-36-39(34,35)10-38(31,32)33;19-9-4-2-1-3-8(9)5-23-14-11-15(25-17(24-14)18(20,21)22)28(27-26-11)16-13(30)12(29)10(37-16)6-36-39(34,35)7-38(31,32)33;19-10-4-2-1-3-9(10)6-21-16-13-17(23-12(5-20)22-16)26(25-24-13)18-15(28)14(27)11(35-18)7-34-37(32,33)8-36(29,30)31;1-9-21-16(20-6-10-4-2-3-5-11(10)19)13-17(22-9)25(24-23-13)18-15(27)14(26)12(34-18)7-33-36(31,32)8-35(28,29)30;18-9-4-2-1-3-8(9)5-20-14-11-15(22-17(19)21-14)25(24-23-11)16-13(27)12(26)10(34-16)6-33-36(31,32)7-35(28,29)30/h3-6,12,15,18-19,22,30-31H,7-11H2,1-2H3,(H,35,36)(H,24,25,26)(H2,32,33,34);1-4,11,14,16-17,20,29-30H,5-10H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,11,14,17-18,21,29-30H,5-10H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12-13,16,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,11,14-15,18,27-28H,6-8H2,(H,32,33)(H,21,22,23)(H2,29,30,31);2-5,12,14-15,18,26-27H,6-8H2,1H3,(H,31,32)(H,20,21,22)(H2,28,29,30);1-4,10,12-13,16,26-27H,5-7H2,(H,31,32)(H,20,21,22)(H2,28,29,30)/t15-,18-,19-,22-;14-,16-,17-,20-;14-,17-,18-,21-;10-,12-,13-,16-;11-,14-,15-,18-;12-,14-,15-,18-;10-,12-,13-,16-/m1111111/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 4190.93 g/mol, XLogP of 8.48, 71 rotatable bonds, 42 hydrogen bond donors, and 86 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-cyanotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-fluorotriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-methyltriazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[7-[(2-chlorophenyl)methylamino]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 161234215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).