[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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

C109H132Cl8F4N36O54P12 — CID 157427738

IUPAC[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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
SMILESCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@H]1n1nnc2c(NCc3ccccc3Cl)nc(Cl)nc21.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(Cl)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
InChIInChI=1S/C21H27ClN6O9P2.C18H22Cl2N6O9P2.C18H20ClF3N6O9P2.C18H23ClN6O9P2.C17H20Cl2N6O9P2.C17H20ClFN6O9P2/c22-13-4-2-1-3-12(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;1-33-14-13(27)11(7-34-37(31,32)8-36(28,29)30)35-17(14)26-16-12(24-25-26)15(22-18(20)23-16)21-6-9-4-2-3-5-10(9)19;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;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;2*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/h1-4,11,14,17-18,21,29-30H,5-10H2,(H,34,35)(H,23,24,25)(H2,31,32,33);2-5,11,13-14,17,27H,6-8H2,1H3,(H,31,32)(H,21,22,23)(H2,28,29,30);1-4,10,12-13,16,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);2-5,12,14-15,18,26-27H,6-8H2,1H3,(H,31,32)(H,20,21,22)(H2,28,29,30);2*1-4,10,12-13,16,26-27H,5-7H2,(H,31,32)(H,20,21,22)(H2,28,29,30)/t14-,17-,18-,21-;11-,13-,14-,17-;10-,12-,13-,16-;12-,14-,15-,18-;2*10-,12-,13-,16-/m111111/s1
InChIKeyBQDUWRBGJUVYPJ-FOLBTSIOSA-N
MW3541.76 g/mol
LogP7.04
Rot. Bonds57

About [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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 157427738) has the molecular formula C109H132Cl8F4N36O54P12 and a molecular weight of 3541.76 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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 CID157427738
Molecular FormulaC109H132Cl8F4N36O54P12
Molecular Weight3541.76 g/mol
Exact Mass3536.30
IUPAC Name[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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
SMILESCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@H]1n1nnc2c(NCc3ccccc3Cl)nc(Cl)nc21.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(Cl)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
InChIInChI=1S/C21H27ClN6O9P2.C18H22Cl2N6O9P2.C18H20ClF3N6O9P2.C18H23ClN6O9P2.C17H20Cl2N6O9P2.C17H20ClFN6O9P2/c22-13-4-2-1-3-12(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;1-33-14-13(27)11(7-34-37(31,32)8-36(28,29)30)35-17(14)26-16-12(24-25-26)15(22-18(20)23-16)21-6-9-4-2-3-5-10(9)19;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;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;2*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/h1-4,11,14,17-18,21,29-30H,5-10H2,(H,34,35)(H,23,24,25)(H2,31,32,33);2-5,11,13-14,17,27H,6-8H2,1H3,(H,31,32)(H,21,22,23)(H2,28,29,30);1-4,10,12-13,16,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);2-5,12,14-15,18,26-27H,6-8H2,1H3,(H,31,32)(H,20,21,22)(H2,28,29,30);2*1-4,10,12-13,16,26-27H,5-7H2,(H,31,32)(H,20,21,22)(H2,28,29,30)/t14-,17-,18-,21-;11-,13-,14-,17-;10-,12-,13-,16-;12-,14-,15-,18-;2*10-,12-,13-,16-/m111111/s1
InChIKeyBQDUWRBGJUVYPJ-FOLBTSIOSA-N
XLogP7.04
TPSA1322.62 Ų
H-Bond Donors35
H-Bond Acceptors72
Rotatable Bonds57
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003541.76
LogP ≤ 57.04
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1072

Analyze [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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 157427738) is [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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 CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@H]1n1nnc2c(NCc3ccccc3Cl)nc(Cl)nc21.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(Cl)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.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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 BQDUWRBGJUVYPJ-FOLBTSIOSA-N. The full InChI is InChI=1S/C21H27ClN6O9P2.C18H22Cl2N6O9P2.C18H20ClF3N6O9P2.C18H23ClN6O9P2.C17H20Cl2N6O9P2.C17H20ClFN6O9P2/c22-13-4-2-1-3-12(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;1-33-14-13(27)11(7-34-37(31,32)8-36(28,29)30)35-17(14)26-16-12(24-25-26)15(22-18(20)23-16)21-6-9-4-2-3-5-10(9)19;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;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;2*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/h1-4,11,14,17-18,21,29-30H,5-10H2,(H,34,35)(H,23,24,25)(H2,31,32,33);2-5,11,13-14,17,27H,6-8H2,1H3,(H,31,32)(H,21,22,23)(H2,28,29,30);1-4,10,12-13,16,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);2-5,12,14-15,18,26-27H,6-8H2,1H3,(H,31,32)(H,20,21,22)(H2,28,29,30);2*1-4,10,12-13,16,26-27H,5-7H2,(H,31,32)(H,20,21,22)(H2,28,29,30)/t14-,17-,18-,21-;11-,13-,14-,17-;10-,12-,13-,16-;12-,14-,15-,18-;2*10-,12-,13-,16-/m111111/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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 3541.76 g/mol, XLogP of 7.04, 57 rotatable bonds, 35 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)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3R,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-4-methoxyoxolan-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-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 157427738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).