[[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C119H151Cl10N37O54P12S — CID 159645891

IUPAC[[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(=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.CC(C)CCc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.CC[C@@]1(O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]1O.C[C@@]1(O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@]1(O)C1CC1.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.C20H24Cl2N6O9P2.C19H23Cl2N7O9P2.C19H24Cl2N6O9P2.C18H22Cl2N6O9P2/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;21-12-4-2-1-3-10(12)7-23-16-14-17(25-19(22)24-16)28(27-26-14)18-15(29)20(30,11-5-6-11)13(37-18)8-36-39(34,35)9-38(31,32)33;1-9(29)23-13-12(7-36-39(34,35)8-38(31,32)33)37-18(15(13)30)28-17-14(26-27-28)16(24-19(21)25-17)22-6-10-4-2-3-5-11(10)20;1-2-19(29)12(8-35-38(33,34)9-37(30,31)32)36-17(14(19)28)27-16-13(25-26-27)15(23-18(21)24-16)22-7-10-5-3-4-6-11(10)20;1-18(28)11(7-34-37(32,33)8-36(29,30)31)35-16(13(18)27)26-15-12(24-25-26)14(22-17(20)23-15)21-6-9-4-2-3-5-10(9)19/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);1-4,11,13,15,18,29-30H,5-9H2,(H,34,35)(H,23,24,25)(H2,31,32,33);2-5,12-13,15,18,30H,6-8H2,1H3,(H,23,29)(H,34,35)(H,22,24,25)(H2,31,32,33);3-6,12,14,17,28-29H,2,7-9H2,1H3,(H,33,34)(H,22,23,24)(H2,30,31,32);2-5,11,13,16,27-28H,6-8H2,1H3,(H,32,33)(H,21,22,23)(H2,29,30,31)/t15-,18-,19-,22-;14-,16-,17-,20-;13-,15+,18-,20-;12-,13-,15-,18-;12-,14+,17-,19-;11-,13+,16-,18-/m111111/s1
InChIKeyMQYKDYSNQIRRQP-NLYKERSOSA-N
MW3722.01 g/mol
LogP10.46
Rot. Bonds63

About [[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 159645891) has the molecular formula C119H151Cl10N37O54P12S and a molecular weight of 3722.01 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID159645891
Molecular FormulaC119H151Cl10N37O54P12S
Molecular Weight3722.01 g/mol
Exact Mass3715.37
IUPAC Name[[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(=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.CC(C)CCc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.CC[C@@]1(O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]1O.C[C@@]1(O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@]1(O)C1CC1.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.C20H24Cl2N6O9P2.C19H23Cl2N7O9P2.C19H24Cl2N6O9P2.C18H22Cl2N6O9P2/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;21-12-4-2-1-3-10(12)7-23-16-14-17(25-19(22)24-16)28(27-26-14)18-15(29)20(30,11-5-6-11)13(37-18)8-36-39(34,35)9-38(31,32)33;1-9(29)23-13-12(7-36-39(34,35)8-38(31,32)33)37-18(15(13)30)28-17-14(26-27-28)16(24-19(21)25-17)22-6-10-4-2-3-5-11(10)20;1-2-19(29)12(8-35-38(33,34)9-37(30,31)32)36-17(14(19)28)27-16-13(25-26-27)15(23-18(21)24-16)22-7-10-5-3-4-6-11(10)20;1-18(28)11(7-34-37(32,33)8-36(29,30)31)35-16(13(18)27)26-15-12(24-25-26)14(22-17(20)23-15)21-6-9-4-2-3-5-10(9)19/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);1-4,11,13,15,18,29-30H,5-9H2,(H,34,35)(H,23,24,25)(H2,31,32,33);2-5,12-13,15,18,30H,6-8H2,1H3,(H,23,29)(H,34,35)(H,22,24,25)(H2,31,32,33);3-6,12,14,17,28-29H,2,7-9H2,1H3,(H,33,34)(H,22,23,24)(H2,30,31,32);2-5,11,13,16,27-28H,6-8H2,1H3,(H,32,33)(H,21,22,23)(H2,29,30,31)/t15-,18-,19-,22-;14-,16-,17-,20-;13-,15+,18-,20-;12-,13-,15-,18-;12-,14+,17-,19-;11-,13+,16-,18-/m111111/s1
InChIKeyMQYKDYSNQIRRQP-NLYKERSOSA-N
XLogP10.46
TPSA1342.49 Ų
H-Bond Donors36
H-Bond Acceptors73
Rotatable Bonds63
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003722.01
LogP ≤ 510.46
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1073

Analyze [[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic 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 [[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 159645891) is [[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CC(=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.CC(C)CCc1nc(NCc2ccccc2Cl)c2nnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.CC[C@@]1(O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]1O.C[C@@]1(O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@]1(O)C1CC1.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 [[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is MQYKDYSNQIRRQP-NLYKERSOSA-N. The full InChI is InChI=1S/C22H31ClN6O9P2.C21H27ClN6O9P2S.C20H24Cl2N6O9P2.C19H23Cl2N7O9P2.C19H24Cl2N6O9P2.C18H22Cl2N6O9P2/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;21-12-4-2-1-3-10(12)7-23-16-14-17(25-19(22)24-16)28(27-26-14)18-15(29)20(30,11-5-6-11)13(37-18)8-36-39(34,35)9-38(31,32)33;1-9(29)23-13-12(7-36-39(34,35)8-38(31,32)33)37-18(15(13)30)28-17-14(26-27-28)16(24-19(21)25-17)22-6-10-4-2-3-5-11(10)20;1-2-19(29)12(8-35-38(33,34)9-37(30,31)32)36-17(14(19)28)27-16-13(25-26-27)15(23-18(21)24-16)22-7-10-5-3-4-6-11(10)20;1-18(28)11(7-34-37(32,33)8-36(29,30)31)35-16(13(18)27)26-15-12(24-25-26)14(22-17(20)23-15)21-6-9-4-2-3-5-10(9)19/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);1-4,11,13,15,18,29-30H,5-9H2,(H,34,35)(H,23,24,25)(H2,31,32,33);2-5,12-13,15,18,30H,6-8H2,1H3,(H,23,29)(H,34,35)(H,22,24,25)(H2,31,32,33);3-6,12,14,17,28-29H,2,7-9H2,1H3,(H,33,34)(H,22,23,24)(H2,30,31,32);2-5,11,13,16,27-28H,6-8H2,1H3,(H,32,33)(H,21,22,23)(H2,29,30,31)/t15-,18-,19-,22-;14-,16-,17-,20-;13-,15+,18-,20-;12-,13-,15-,18-;12-,14+,17-,19-;11-,13+,16-,18-/m111111/s1.
What are the key properties of [[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 3722.01 g/mol, XLogP of 10.46, 63 rotatable bonds, 36 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-3-acetamido-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-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-cyclopropyl-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-3-methyloxolan-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-ethyl-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-(3-methylbutyl)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 159645891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).