[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid

C117H146Cl12F4N36O47P12 — CID 159551549

IUPAC[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCN(Cc1ccccc1)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)C(Cl)c1ccccc1.CO[C@@H]1[C@@H](COP(=O)(O)CP(=O)(O)O)C[C@@H](n2nnc3c(N(C)Cc4ccccc4)nc(Cl)nc32)[C@@H]1O.O=P(O)(O)CP(=O)(O)C(F)(F)C[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H28Cl2N6O8P2.C20H27ClN6O8P2.C19H22Cl4N6O8P2.C19H22Cl2F2N6O8P2.C19H22Cl2F2N6O7P2.C19H25ClN6O8P2/c1-21(2,38(32,33)34)39(35,36)37-10-12-9-13(16(31)15(12)30)29-19-14(26-27-29)18(24-20(23)25-19)28(3)17(22)11-7-5-4-6-8-11;1-26(9-12-6-4-3-5-7-12)18-15-19(23-20(21)22-18)27(25-24-15)14-8-13(17(34-2)16(14)28)10-35-37(32,33)11-36(29,30)31;2*1-28(7-9-4-2-3-5-11(9)20)16-13-17(25-18(21)24-16)29(27-26-13)12-6-10(14(30)15(12)31)8-37-39(35,36)19(22,23)38(32,33)34;20-11-4-2-1-3-9(11)7-24-16-13-17(26-18(21)25-16)29(28-27-13)12-5-10(14(30)15(12)31)6-19(22,23)37(32,33)8-38(34,35)36;1-25(8-11-5-3-2-4-6-11)17-14-18(22-19(20)21-17)26(24-23-14)13-7-12(15(27)16(13)28)9-34-36(32,33)10-35(29,30)31/h4-8,12-13,15-17,30-31H,9-10H2,1-3H3,(H,35,36)(H2,32,33,34);3-7,13-14,16-17,28H,8-11H2,1-2H3,(H,32,33)(H2,29,30,31);2*2-5,10,12,14-15,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34);1-4,10,12,14-15,30-31H,5-8H2,(H,32,33)(H,24,25,26)(H2,34,35,36);2-6,12-13,15-16,27-28H,7-10H2,1H3,(H,32,33)(H2,29,30,31)/t12-,13-,15-,16+,17?;13-,14-,16+,17-;3*10-,12-,14-,15+;12-,13-,15-,16+/m111111/s1
InChIKeyMFLMCKNWFIRMMY-MMLQHVPCSA-N
MW3681.78 g/mol
LogP13.67
Rot. Bonds55

About [[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid

[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (PubChem CID 159551549) has the molecular formula C117H146Cl12F4N36O47P12 and a molecular weight of 3681.78 g/mol. Its IUPAC name is [[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-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-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
PubChem CID159551549
Molecular FormulaC117H146Cl12F4N36O47P12
Molecular Weight3681.78 g/mol
Exact Mass3674.32
IUPAC Name[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCN(Cc1ccccc1)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)C(Cl)c1ccccc1.CO[C@@H]1[C@@H](COP(=O)(O)CP(=O)(O)O)C[C@@H](n2nnc3c(N(C)Cc4ccccc4)nc(Cl)nc32)[C@@H]1O.O=P(O)(O)CP(=O)(O)C(F)(F)C[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H28Cl2N6O8P2.C20H27ClN6O8P2.C19H22Cl4N6O8P2.C19H22Cl2F2N6O8P2.C19H22Cl2F2N6O7P2.C19H25ClN6O8P2/c1-21(2,38(32,33)34)39(35,36)37-10-12-9-13(16(31)15(12)30)29-19-14(26-27-29)18(24-20(23)25-19)28(3)17(22)11-7-5-4-6-8-11;1-26(9-12-6-4-3-5-7-12)18-15-19(23-20(21)22-18)27(25-24-15)14-8-13(17(34-2)16(14)28)10-35-37(32,33)11-36(29,30)31;2*1-28(7-9-4-2-3-5-11(9)20)16-13-17(25-18(21)24-16)29(27-26-13)12-6-10(14(30)15(12)31)8-37-39(35,36)19(22,23)38(32,33)34;20-11-4-2-1-3-9(11)7-24-16-13-17(26-18(21)25-16)29(28-27-13)12-5-10(14(30)15(12)31)6-19(22,23)37(32,33)8-38(34,35)36;1-25(8-11-5-3-2-4-6-11)17-14-18(22-19(20)21-17)26(24-23-14)13-7-12(15(27)16(13)28)9-34-36(32,33)10-35(29,30)31/h4-8,12-13,15-17,30-31H,9-10H2,1-3H3,(H,35,36)(H2,32,33,34);3-7,13-14,16-17,28H,8-11H2,1-2H3,(H,32,33)(H2,29,30,31);2*2-5,10,12,14-15,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34);1-4,10,12,14-15,30-31H,5-8H2,(H,32,33)(H,24,25,26)(H2,34,35,36);2-6,12-13,15-16,27-28H,7-10H2,1H3,(H,32,33)(H2,29,30,31)/t12-,13-,15-,16+,17?;13-,14-,16+,17-;3*10-,12-,14-,15+;12-,13-,15-,16+/m111111/s1
InChIKeyMFLMCKNWFIRMMY-MMLQHVPCSA-N
XLogP13.67
TPSA1214.06 Ų
H-Bond Donors30
H-Bond Acceptors65
Rotatable Bonds55
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003681.78
LogP ≤ 513.67
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1065

Analyze [[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-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-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-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-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (CID 159551549) is [[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-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-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-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-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is CN(Cc1ccccc1)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)C(Cl)c1ccccc1.CO[C@@H]1[C@@H](COP(=O)(O)CP(=O)(O)O)C[C@@H](n2nnc3c(N(C)Cc4ccccc4)nc(Cl)nc32)[C@@H]1O.O=P(O)(O)CP(=O)(O)C(F)(F)C[C@H]1C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The InChIKey is MFLMCKNWFIRMMY-MMLQHVPCSA-N. The full InChI is InChI=1S/C21H28Cl2N6O8P2.C20H27ClN6O8P2.C19H22Cl4N6O8P2.C19H22Cl2F2N6O8P2.C19H22Cl2F2N6O7P2.C19H25ClN6O8P2/c1-21(2,38(32,33)34)39(35,36)37-10-12-9-13(16(31)15(12)30)29-19-14(26-27-29)18(24-20(23)25-19)28(3)17(22)11-7-5-4-6-8-11;1-26(9-12-6-4-3-5-7-12)18-15-19(23-20(21)22-18)27(25-24-15)14-8-13(17(34-2)16(14)28)10-35-37(32,33)11-36(29,30)31;2*1-28(7-9-4-2-3-5-11(9)20)16-13-17(25-18(21)24-16)29(27-26-13)12-6-10(14(30)15(12)31)8-37-39(35,36)19(22,23)38(32,33)34;20-11-4-2-1-3-9(11)7-24-16-13-17(26-18(21)25-16)29(28-27-13)12-5-10(14(30)15(12)31)6-19(22,23)37(32,33)8-38(34,35)36;1-25(8-11-5-3-2-4-6-11)17-14-18(22-19(20)21-17)26(24-23-14)13-7-12(15(27)16(13)28)9-34-36(32,33)10-35(29,30)31/h4-8,12-13,15-17,30-31H,9-10H2,1-3H3,(H,35,36)(H2,32,33,34);3-7,13-14,16-17,28H,8-11H2,1-2H3,(H,32,33)(H2,29,30,31);2*2-5,10,12,14-15,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34);1-4,10,12,14-15,30-31H,5-8H2,(H,32,33)(H,24,25,26)(H2,34,35,36);2-6,12-13,15-16,27-28H,7-10H2,1H3,(H,32,33)(H2,29,30,31)/t12-,13-,15-,16+,17?;13-,14-,16+,17-;3*10-,12-,14-,15+;12-,13-,15-,16+/m111111/s1.
What are the key properties of [[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid has a molecular weight of 3681.78 g/mol, XLogP of 13.67, 55 rotatable bonds, 30 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-methoxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[2-[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]-1,1-difluoroethyl]-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]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[chloro(phenyl)methyl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 159551549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).