[[[(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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic acid

C107H126Cl13F3N36O53P12 — CID 163603612

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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic acid
SMILESCC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.Cc1cccc(CN(C)c2nc(Cl)nc3c2nnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(F)P(=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(Cl)nc32)[C@H](O)[C@@H]1F
InChIInChI=1S/C19H24Cl2N6O9P2.C19H25ClN6O9P2.C18H22Cl2N6O9P2.C17H18Cl4N6O9P2.C17H18Cl2F2N6O9P2.C17H19Cl2FN6O8P2/c1-19(2,37(30,31)32)38(33,34)35-8-11-13(28)14(29)17(36-11)27-16-12(25-26-27)15(23-18(21)24-16)22-7-9-5-3-4-6-10(9)20;1-10-4-3-5-11(6-10)7-25(2)16-13-17(22-19(20)21-16)26(24-23-13)18-15(28)14(27)12(35-18)8-34-37(32,33)9-36(29,30)31;1-25(6-9-4-2-3-5-10(9)19)15-12-16(22-18(20)21-15)26(24-23-12)17-14(28)13(27)11(35-17)7-34-37(32,33)8-36(29,30)31;2*18-8-4-2-1-3-7(8)5-22-13-10-14(24-16(19)23-13)27(26-25-10)15-12(29)11(28)9(36-15)6-35-38(33,34)17(20,21)37(30,31)32;18-9-4-2-1-3-8(9)5-21-14-12-15(23-17(19)22-14)26(25-24-12)16-13(27)11(20)10(34-16)6-33-36(31,32)7-35(28,29)30/h3-6,11,13-14,17,28-29H,7-8H2,1-2H3,(H,33,34)(H,22,23,24)(H2,30,31,32);3-6,12,14-15,18,27-28H,7-9H2,1-2H3,(H,32,33)(H2,29,30,31);2-5,11,13-14,17,27-28H,6-8H2,1H3,(H,32,33)(H2,29,30,31);2*1-4,9,11-12,15,28-29H,5-6H2,(H,33,34)(H,22,23,24)(H2,30,31,32);1-4,10-11,13,16,27H,5-7H2,(H,31,32)(H,21,22,23)(H2,28,29,30)/t11-,13-,14-,17-;12-,14-,15-,18-;11-,13-,14-,17-;2*9-,11-,12-,15-;10-,11-,13-,16-/m111111/s1
InChIKeyGZWFFKNSISXZBF-RCBNQLHTSA-N
MW3653.95 g/mol
LogP9.76
Rot. Bonds54

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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic 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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic acid (PubChem CID 163603612) has the molecular formula C107H126Cl13F3N36O53P12 and a molecular weight of 3653.95 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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic 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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic acid
PubChem CID163603612
Molecular FormulaC107H126Cl13F3N36O53P12
Molecular Weight3653.95 g/mol
Exact Mass3646.10
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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic acid
SMILESCC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.Cc1cccc(CN(C)c2nc(Cl)nc3c2nnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(F)P(=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(Cl)nc32)[C@H](O)[C@@H]1F
InChIInChI=1S/C19H24Cl2N6O9P2.C19H25ClN6O9P2.C18H22Cl2N6O9P2.C17H18Cl4N6O9P2.C17H18Cl2F2N6O9P2.C17H19Cl2FN6O8P2/c1-19(2,37(30,31)32)38(33,34)35-8-11-13(28)14(29)17(36-11)27-16-12(25-26-27)15(23-18(21)24-16)22-7-9-5-3-4-6-10(9)20;1-10-4-3-5-11(6-10)7-25(2)16-13-17(22-19(20)21-16)26(24-23-13)18-15(28)14(27)12(35-18)8-34-37(32,33)9-36(29,30)31;1-25(6-9-4-2-3-5-10(9)19)15-12-16(22-18(20)21-15)26(24-23-12)17-14(28)13(27)11(35-17)7-34-37(32,33)8-36(29,30)31;2*18-8-4-2-1-3-7(8)5-22-13-10-14(24-16(19)23-13)27(26-25-10)15-12(29)11(28)9(36-15)6-35-38(33,34)17(20,21)37(30,31)32;18-9-4-2-1-3-8(9)5-21-14-12-15(23-17(19)22-14)26(25-24-12)16-13(27)11(20)10(34-16)6-33-36(31,32)7-35(28,29)30/h3-6,11,13-14,17,28-29H,7-8H2,1-2H3,(H,33,34)(H,22,23,24)(H2,30,31,32);3-6,12,14-15,18,27-28H,7-9H2,1-2H3,(H,32,33)(H2,29,30,31);2-5,11,13-14,17,27-28H,6-8H2,1H3,(H,32,33)(H2,29,30,31);2*1-4,9,11-12,15,28-29H,5-6H2,(H,33,34)(H,22,23,24)(H2,30,31,32);1-4,10-11,13,16,27H,5-7H2,(H,31,32)(H,21,22,23)(H2,28,29,30)/t11-,13-,14-,17-;12-,14-,15-,18-;11-,13-,14-,17-;2*9-,11-,12-,15-;10-,11-,13-,16-/m111111/s1
InChIKeyGZWFFKNSISXZBF-RCBNQLHTSA-N
XLogP9.76
TPSA1295.81 Ų
H-Bond Donors33
H-Bond Acceptors71
Rotatable Bonds54
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003653.95
LogP ≤ 59.76
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1071

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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic 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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic 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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic acid (CID 163603612) 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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic 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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic 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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic acid is CC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.Cc1cccc(CN(C)c2nc(Cl)nc3c2nnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(F)P(=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(Cl)nc32)[C@H](O)[C@@H]1F.
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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic acid?
The InChIKey is GZWFFKNSISXZBF-RCBNQLHTSA-N. The full InChI is InChI=1S/C19H24Cl2N6O9P2.C19H25ClN6O9P2.C18H22Cl2N6O9P2.C17H18Cl4N6O9P2.C17H18Cl2F2N6O9P2.C17H19Cl2FN6O8P2/c1-19(2,37(30,31)32)38(33,34)35-8-11-13(28)14(29)17(36-11)27-16-12(25-26-27)15(23-18(21)24-16)22-7-9-5-3-4-6-10(9)20;1-10-4-3-5-11(6-10)7-25(2)16-13-17(22-19(20)21-16)26(24-23-13)18-15(28)14(27)12(35-18)8-34-37(32,33)9-36(29,30)31;1-25(6-9-4-2-3-5-10(9)19)15-12-16(22-18(20)21-15)26(24-23-12)17-14(28)13(27)11(35-17)7-34-37(32,33)8-36(29,30)31;2*18-8-4-2-1-3-7(8)5-22-13-10-14(24-16(19)23-13)27(26-25-10)15-12(29)11(28)9(36-15)6-35-38(33,34)17(20,21)37(30,31)32;18-9-4-2-1-3-8(9)5-21-14-12-15(23-17(19)22-14)26(25-24-12)16-13(27)11(20)10(34-16)6-33-36(31,32)7-35(28,29)30/h3-6,11,13-14,17,28-29H,7-8H2,1-2H3,(H,33,34)(H,22,23,24)(H2,30,31,32);3-6,12,14-15,18,27-28H,7-9H2,1-2H3,(H,32,33)(H2,29,30,31);2-5,11,13-14,17,27-28H,6-8H2,1H3,(H,32,33)(H2,29,30,31);2*1-4,9,11-12,15,28-29H,5-6H2,(H,33,34)(H,22,23,24)(H2,30,31,32);1-4,10-11,13,16,27H,5-7H2,(H,31,32)(H,21,22,23)(H2,28,29,30)/t11-,13-,14-,17-;12-,14-,15-,18-;11-,13-,14-,17-;2*9-,11-,12-,15-;10-,11-,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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic 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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic acid has a molecular weight of 3653.95 g/mol, XLogP of 9.76, 54 rotatable bonds, 33 hydrogen bond donors, and 71 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]-difluoromethyl]phosphonic 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]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(2R,3S,4S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(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]methyl]phosphonic acid is sourced from PubChem (CID 163603612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).