[[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid

C111H132Cl12F4N36O52P12 — CID 163668078

IUPAC[[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid
SMILESCN(Cc1ccccc1)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)C[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[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]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.O=P(O)(O)CP(=O)(O)OC[C@@H]1C[C@@H](O)[C@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)O1
InChIInChI=1S/C20H26Cl2N6O9P2.C20H23ClF2N6O9P2.C18H20Cl4N6O9P2.C18H20Cl2F2N6O9P2.C18H23ClN6O8P2.C17H20Cl2N6O8P2/c1-20(2,38(31,32)33)39(34,35)36-9-12-14(29)15(30)18(37-12)28-17-13(25-26-28)16(23-19(22)24-17)27(3)8-10-6-4-5-7-11(10)21;1-28(11-7-6-9-4-2-3-5-10(9)11)16-13-17(25-19(21)24-16)29(27-26-13)18-15(31)14(30)12(38-18)8-37-40(35,36)20(22,23)39(32,33)34;2*1-27(6-8-4-2-3-5-9(8)19)14-11-15(24-17(20)23-14)28(26-25-11)16-13(30)12(29)10(37-16)7-36-39(34,35)18(21,22)38(31,32)33;1-24(8-11-5-3-2-4-6-11)15-14-16(21-18(19)20-15)25(23-22-14)17-13(26)7-12(33-17)9-32-35(30,31)10-34(27,28)29;18-11-4-2-1-3-9(11)6-20-14-13-15(22-17(19)21-14)25(24-23-13)16-12(26)5-10(33-16)7-32-35(30,31)8-34(27,28)29/h4-7,12,14-15,18,29-30H,8-9H2,1-3H3,(H,34,35)(H2,31,32,33);2-5,11-12,14-15,18,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34);2*2-5,10,12-13,16,29-30H,6-7H2,1H3,(H,34,35)(H2,31,32,33);2-6,12-13,17,26H,7-10H2,1H3,(H,30,31)(H2,27,28,29);1-4,10,12,16,26H,5-8H2,(H,30,31)(H,20,21,22)(H2,27,28,29)/t12-,14-,15-,18-;11-,12+,14+,15+,18+;2*10-,12-,13-,16-;12-,13+,17+;10-,12+,16+/m101100/s1
InChIKeyJADZLHZCLSQIKN-VSSPFUOASA-N
MW3675.59 g/mol
LogP11.04
Rot. Bonds53

About [[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid

[[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid (PubChem CID 163668078) has the molecular formula C111H132Cl12F4N36O52P12 and a molecular weight of 3675.59 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid.

Molecular Properties

Compound Name[[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid
PubChem CID163668078
Molecular FormulaC111H132Cl12F4N36O52P12
Molecular Weight3675.59 g/mol
Exact Mass3668.18
IUPAC Name[[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid
SMILESCN(Cc1ccccc1)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)C[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[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]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.O=P(O)(O)CP(=O)(O)OC[C@@H]1C[C@@H](O)[C@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)O1
InChIInChI=1S/C20H26Cl2N6O9P2.C20H23ClF2N6O9P2.C18H20Cl4N6O9P2.C18H20Cl2F2N6O9P2.C18H23ClN6O8P2.C17H20Cl2N6O8P2/c1-20(2,38(31,32)33)39(34,35)36-9-12-14(29)15(30)18(37-12)28-17-13(25-26-28)16(23-19(22)24-17)27(3)8-10-6-4-5-7-11(10)21;1-28(11-7-6-9-4-2-3-5-10(9)11)16-13-17(25-19(21)24-16)29(27-26-13)18-15(31)14(30)12(38-18)8-37-40(35,36)20(22,23)39(32,33)34;2*1-27(6-8-4-2-3-5-9(8)19)14-11-15(24-17(20)23-14)28(26-25-11)16-13(30)12(29)10(37-16)7-36-39(34,35)18(21,22)38(31,32)33;1-24(8-11-5-3-2-4-6-11)15-14-16(21-18(19)20-15)25(23-22-14)17-13(26)7-12(33-17)9-32-35(30,31)10-34(27,28)29;18-11-4-2-1-3-9(11)6-20-14-13-15(22-17(19)21-14)25(24-23-13)16-12(26)5-10(33-16)7-32-35(30,31)8-34(27,28)29/h4-7,12,14-15,18,29-30H,8-9H2,1-3H3,(H,34,35)(H2,31,32,33);2-5,11-12,14-15,18,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34);2*2-5,10,12-13,16,29-30H,6-7H2,1H3,(H,34,35)(H2,31,32,33);2-6,12-13,17,26H,7-10H2,1H3,(H,30,31)(H2,27,28,29);1-4,10,12,16,26H,5-8H2,(H,30,31)(H,20,21,22)(H2,27,28,29)/t12-,14-,15-,18-;11-,12+,14+,15+,18+;2*10-,12-,13-,16-;12-,13+,17+;10-,12+,16+/m101100/s1
InChIKeyJADZLHZCLSQIKN-VSSPFUOASA-N
XLogP11.04
TPSA1249.21 Ų
H-Bond Donors29
H-Bond Acceptors70
Rotatable Bonds53
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003675.59
LogP ≤ 511.04
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1070

Analyze [[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid?
The IUPAC name of [[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid (CID 163668078) is [[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid.
What is the SMILES notation for [[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid?
The canonical SMILES for [[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid is CN(Cc1ccccc1)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)C[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1O[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]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.O=P(O)(O)CP(=O)(O)OC[C@@H]1C[C@@H](O)[C@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)O1.
What is the InChIKey of [[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid?
The InChIKey is JADZLHZCLSQIKN-VSSPFUOASA-N. The full InChI is InChI=1S/C20H26Cl2N6O9P2.C20H23ClF2N6O9P2.C18H20Cl4N6O9P2.C18H20Cl2F2N6O9P2.C18H23ClN6O8P2.C17H20Cl2N6O8P2/c1-20(2,38(31,32)33)39(34,35)36-9-12-14(29)15(30)18(37-12)28-17-13(25-26-28)16(23-19(22)24-17)27(3)8-10-6-4-5-7-11(10)21;1-28(11-7-6-9-4-2-3-5-10(9)11)16-13-17(25-19(21)24-16)29(27-26-13)18-15(31)14(30)12(38-18)8-37-40(35,36)20(22,23)39(32,33)34;2*1-27(6-8-4-2-3-5-9(8)19)14-11-15(24-17(20)23-14)28(26-25-11)16-13(30)12(29)10(37-16)7-36-39(34,35)18(21,22)38(31,32)33;1-24(8-11-5-3-2-4-6-11)15-14-16(21-18(19)20-15)25(23-22-14)17-13(26)7-12(33-17)9-32-35(30,31)10-34(27,28)29;18-11-4-2-1-3-9(11)6-20-14-13-15(22-17(19)21-14)25(24-23-13)16-12(26)5-10(33-16)7-32-35(30,31)8-34(27,28)29/h4-7,12,14-15,18,29-30H,8-9H2,1-3H3,(H,34,35)(H2,31,32,33);2-5,11-12,14-15,18,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34);2*2-5,10,12-13,16,29-30H,6-7H2,1H3,(H,34,35)(H2,31,32,33);2-6,12-13,17,26H,7-10H2,1H3,(H,30,31)(H2,27,28,29);1-4,10,12,16,26H,5-8H2,(H,30,31)(H,20,21,22)(H2,27,28,29)/t12-,14-,15-,18-;11-,12+,14+,15+,18+;2*10-,12-,13-,16-;12-,13+,17+;10-,12+,16+/m101100/s1.
What are the key properties of [[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid?
[[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid has a molecular weight of 3675.59 g/mol, XLogP of 11.04, 53 rotatable bonds, 29 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4R,5R)-5-[7-[benzyl(methyl)amino]-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methyl-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)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid is sourced from PubChem (CID 163668078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).