[[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid

C133H165Cl14F3N42O55P14 — CID 160676773

IUPAC[[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.C[C@@H](c1ccccc1)N(C)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.Cc1cccc(CN(C)c2nc(Cl)nc3c2nnn3[C@@H]2C[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]1C[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]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1F
InChIInChI=1S/C20H26Cl2N6O8P2.2C20H27ClN6O8P2.C19H24Cl2N6O8P2.C18H20Cl4N6O8P2.C18H20Cl2F2N6O8P2.C18H21Cl2FN6O7P2/c1-20(2,37(31,32)33)38(34,35)36-9-11-7-13(16(30)15(11)29)28-18-14(26-27-28)17(24-19(22)25-18)23-8-10-5-3-4-6-12(10)21;1-11-4-3-5-12(6-11)8-26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-7-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32;1-11(12-6-4-3-5-7-12)26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-8-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32;1-26(7-10-4-2-3-5-12(10)20)17-14-18(23-19(21)22-17)27(25-24-14)13-6-11(15(28)16(13)29)8-35-37(33,34)9-36(30,31)32;2*19-10-4-2-1-3-8(10)6-23-15-12-16(25-17(20)24-15)28(27-26-12)11-5-9(13(29)14(11)30)7-36-38(34,35)18(21,22)37(31,32)33;19-11-4-2-1-3-9(11)6-22-16-14-17(24-18(20)23-16)27(26-25-14)12-5-10(13(21)15(12)28)7-34-36(32,33)8-35(29,30)31/h3-6,11,13,15-16,29-30H,7-9H2,1-2H3,(H,34,35)(H,23,24,25)(H2,31,32,33);3-6,13-14,16-17,28-29H,7-10H2,1-2H3,(H,33,34)(H2,30,31,32);3-7,11,13-14,16-17,28-29H,8-10H2,1-2H3,(H,33,34)(H2,30,31,32);2-5,11,13,15-16,28-29H,6-9H2,1H3,(H,33,34)(H2,30,31,32);2*1-4,9,11,13-14,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12-13,15,28H,5-8H2,(H,32,33)(H,22,23,24)(H2,29,30,31)/t11-,13-,15-,16+;13-,14-,16-,17+;11-,13+,14+,16+,17-;11-,13-,15-,16+;2*9-,11-,13-,14+;10-,12-,13-,15+/m1101111/s1
InChIKeyRNQBVKFQBYICFH-QFHGXLBTSA-N
MW4218.99 g/mol
LogP15.44
Rot. Bonds63

About [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid

[[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (PubChem CID 160676773) has the molecular formula C133H165Cl14F3N42O55P14 and a molecular weight of 4218.99 g/mol. Its IUPAC name is [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
PubChem CID160676773
Molecular FormulaC133H165Cl14F3N42O55P14
Molecular Weight4218.99 g/mol
Exact Mass4210.33
IUPAC Name[[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.C[C@@H](c1ccccc1)N(C)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.Cc1cccc(CN(C)c2nc(Cl)nc3c2nnn3[C@@H]2C[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]1C[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]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1F
InChIInChI=1S/C20H26Cl2N6O8P2.2C20H27ClN6O8P2.C19H24Cl2N6O8P2.C18H20Cl4N6O8P2.C18H20Cl2F2N6O8P2.C18H21Cl2FN6O7P2/c1-20(2,37(31,32)33)38(34,35)36-9-11-7-13(16(30)15(11)29)28-18-14(26-27-28)17(24-19(22)25-18)23-8-10-5-3-4-6-12(10)21;1-11-4-3-5-12(6-11)8-26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-7-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32;1-11(12-6-4-3-5-7-12)26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-8-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32;1-26(7-10-4-2-3-5-12(10)20)17-14-18(23-19(21)22-17)27(25-24-14)13-6-11(15(28)16(13)29)8-35-37(33,34)9-36(30,31)32;2*19-10-4-2-1-3-8(10)6-23-15-12-16(25-17(20)24-15)28(27-26-12)11-5-9(13(29)14(11)30)7-36-38(34,35)18(21,22)37(31,32)33;19-11-4-2-1-3-9(11)6-22-16-14-17(24-18(20)23-16)27(26-25-14)12-5-10(13(21)15(12)28)7-34-36(32,33)8-35(29,30)31/h3-6,11,13,15-16,29-30H,7-9H2,1-2H3,(H,34,35)(H,23,24,25)(H2,31,32,33);3-6,13-14,16-17,28-29H,7-10H2,1-2H3,(H,33,34)(H2,30,31,32);3-7,11,13-14,16-17,28-29H,8-10H2,1-2H3,(H,33,34)(H2,30,31,32);2-5,11,13,15-16,28-29H,6-9H2,1H3,(H,33,34)(H2,30,31,32);2*1-4,9,11,13-14,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12-13,15,28H,5-8H2,(H,32,33)(H,22,23,24)(H2,29,30,31)/t11-,13-,15-,16+;13-,14-,16-,17+;11-,13+,14+,16+,17-;11-,13-,15-,16+;2*9-,11-,13-,14+;10-,12-,13-,15+/m1101111/s1
InChIKeyRNQBVKFQBYICFH-QFHGXLBTSA-N
XLogP15.44
TPSA1444.68 Ų
H-Bond Donors38
H-Bond Acceptors76
Rotatable Bonds63
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004218.99
LogP ≤ 515.44
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1076

Analyze [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The IUPAC name of [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (CID 160676773) is [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The canonical SMILES for [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is CC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.C[C@@H](c1ccccc1)N(C)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.Cc1cccc(CN(C)c2nc(Cl)nc3c2nnn3[C@@H]2C[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]1C[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]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1F.
What is the InChIKey of [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The InChIKey is RNQBVKFQBYICFH-QFHGXLBTSA-N. The full InChI is InChI=1S/C20H26Cl2N6O8P2.2C20H27ClN6O8P2.C19H24Cl2N6O8P2.C18H20Cl4N6O8P2.C18H20Cl2F2N6O8P2.C18H21Cl2FN6O7P2/c1-20(2,37(31,32)33)38(34,35)36-9-11-7-13(16(30)15(11)29)28-18-14(26-27-28)17(24-19(22)25-18)23-8-10-5-3-4-6-12(10)21;1-11-4-3-5-12(6-11)8-26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-7-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32;1-11(12-6-4-3-5-7-12)26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-8-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32;1-26(7-10-4-2-3-5-12(10)20)17-14-18(23-19(21)22-17)27(25-24-14)13-6-11(15(28)16(13)29)8-35-37(33,34)9-36(30,31)32;2*19-10-4-2-1-3-8(10)6-23-15-12-16(25-17(20)24-15)28(27-26-12)11-5-9(13(29)14(11)30)7-36-38(34,35)18(21,22)37(31,32)33;19-11-4-2-1-3-9(11)6-22-16-14-17(24-18(20)23-16)27(26-25-14)12-5-10(13(21)15(12)28)7-34-36(32,33)8-35(29,30)31/h3-6,11,13,15-16,29-30H,7-9H2,1-2H3,(H,34,35)(H,23,24,25)(H2,31,32,33);3-6,13-14,16-17,28-29H,7-10H2,1-2H3,(H,33,34)(H2,30,31,32);3-7,11,13-14,16-17,28-29H,8-10H2,1-2H3,(H,33,34)(H2,30,31,32);2-5,11,13,15-16,28-29H,6-9H2,1H3,(H,33,34)(H2,30,31,32);2*1-4,9,11,13-14,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12-13,15,28H,5-8H2,(H,32,33)(H,22,23,24)(H2,29,30,31)/t11-,13-,15-,16+;13-,14-,16-,17+;11-,13+,14+,16+,17-;11-,13-,15-,16+;2*9-,11-,13-,14+;10-,12-,13-,15+/m1101111/s1.
What are the key properties of [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
[[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid has a molecular weight of 4218.99 g/mol, XLogP of 15.44, 63 rotatable bonds, 38 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-3-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 160676773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).