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

C124H150Cl10F4N36O54P12 — CID 157086284

IUPAC[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid
SMILESCN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.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.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
InChIInChI=1S/2C22H29ClN6O9P2.2C20H23Cl3N6O9P2.2C20H23ClF2N6O9P2/c2*1-22(2,39(32,33)34)40(35,36)37-10-14-16(30)17(31)20(38-14)29-19-15(26-27-29)18(24-21(23)25-19)28(3)13-9-8-11-6-4-5-7-12(11)13;4*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/h2*4-7,13-14,16-17,20,30-31H,8-10H2,1-3H3,(H,35,36)(H2,32,33,34);4*2-5,11-12,14-15,18,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34)/t13-,14+,16+,17+,20+;13-,14-,16-,17-,20-;11-,12+,14+,15+,18+;11-,12-,14-,15-,18-;11-,12+,14+,15+,18+;11-,12-,14-,15-,18-/m010101/s1
InChIKeyAECVBGHOKRQALR-MMOHROGZSA-N
MW3810.97 g/mol
LogP10.73
Rot. Bonds48

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

[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid (PubChem CID 157086284) has the molecular formula C124H150Cl10F4N36O54P12 and a molecular weight of 3810.97 g/mol. Its IUPAC name is [[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid.

Molecular Properties

Compound Name[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid
PubChem CID157086284
Molecular FormulaC124H150Cl10F4N36O54P12
Molecular Weight3810.97 g/mol
Exact Mass3804.38
IUPAC Name[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid
SMILESCN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.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.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
InChIInChI=1S/2C22H29ClN6O9P2.2C20H23Cl3N6O9P2.2C20H23ClF2N6O9P2/c2*1-22(2,39(32,33)34)40(35,36)37-10-14-16(30)17(31)20(38-14)29-19-15(26-27-29)18(24-21(23)25-19)28(3)13-9-8-11-6-4-5-7-12(11)13;4*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/h2*4-7,13-14,16-17,20,30-31H,8-10H2,1-3H3,(H,35,36)(H2,32,33,34);4*2-5,11-12,14-15,18,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34)/t13-,14+,16+,17+,20+;13-,14-,16-,17-,20-;11-,12+,14+,15+,18+;11-,12-,14-,15-,18-;11-,12+,14+,15+,18+;11-,12-,14-,15-,18-/m010101/s1
InChIKeyAECVBGHOKRQALR-MMOHROGZSA-N
XLogP10.73
TPSA1280.88 Ų
H-Bond Donors30
H-Bond Acceptors72
Rotatable Bonds48
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003810.97
LogP ≤ 510.73
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1072

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

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Related Compounds

CID 157427738
CID 157427738
CID 158100818
CID 158100818
CID 158348909
CID 158348909
CID 158615740
CID 158615740
CID 159043810
CID 159043810
CID 159200403
CID 159200403
CID 159266310
CID 159266310
CID 159426495
CID 159426495
CID 159551549
CID 159551549
CID 159602844
CID 159602844
CID 159775116
CID 159775116
CID 160543152
CID 160543152

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid?
The IUPAC name of [[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid (CID 157086284) is [[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid.
What is the SMILES notation for [[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid?
The canonical SMILES for [[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid is CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.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.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.
What is the InChIKey of [[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid?
The InChIKey is AECVBGHOKRQALR-MMOHROGZSA-N. The full InChI is InChI=1S/2C22H29ClN6O9P2.2C20H23Cl3N6O9P2.2C20H23ClF2N6O9P2/c2*1-22(2,39(32,33)34)40(35,36)37-10-14-16(30)17(31)20(38-14)29-19-15(26-27-29)18(24-21(23)25-19)28(3)13-9-8-11-6-4-5-7-12(11)13;4*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/h2*4-7,13-14,16-17,20,30-31H,8-10H2,1-3H3,(H,35,36)(H2,32,33,34);4*2-5,11-12,14-15,18,30-31H,6-8H2,1H3,(H,35,36)(H2,32,33,34)/t13-,14+,16+,17+,20+;13-,14-,16-,17-,20-;11-,12+,14+,15+,18+;11-,12-,14-,15-,18-;11-,12+,14+,15+,18+;11-,12-,14-,15-,18-/m010101/s1.
What are the key properties of [[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid?
[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid has a molecular weight of 3810.97 g/mol, XLogP of 10.73, 48 rotatable bonds, 30 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-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;[[[(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;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(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]propan-2-ylphosphonic acid;[dichloro-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(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]methyl]phosphonic acid is sourced from PubChem (CID 157086284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).