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

C117H139Cl11F2N36O53P12 — CID 163538478

IUPAC[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(F)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)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]1O
InChIInChI=1S/2C21H27ClN6O9P2.2C19H21Cl3N6O9P2.C19H21ClF2N6O9P2.C18H22Cl2N6O8P2/c2*1-21(2,38(31,32)33)39(34,35)36-9-13-15(29)16(30)19(37-13)28-18-14(26-27-28)17(24-20(22)25-18)23-12-8-7-10-5-3-4-6-11(10)12;3*20-18-24-15(23-10-6-5-8-3-1-2-4-9(8)10)12-16(25-18)28(27-26-12)17-14(30)13(29)11(37-17)7-36-39(34,35)19(21,22)38(31,32)33;19-11-4-2-1-3-9(11)6-21-16-13-17(23-18(20)22-16)26(25-24-13)12-5-10(14(27)15(12)28)7-34-36(32,33)8-35(29,30)31/h2*3-6,12-13,15-16,19,29-30H,7-9H2,1-2H3,(H,34,35)(H,23,24,25)(H2,31,32,33);3*1-4,10-11,13-14,17,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12,14-15,27-28H,5-8H2,(H,32,33)(H,21,22,23)(H2,29,30,31)/t12-,13+,15+,16+,19+;12-,13-,15-,16-,19-;10-,11+,13+,14+,17+;2*10-,11-,13-,14-,17-;10-,12-,14-,15+/m010111/s1
InChIKeyDZANEENQGMTVSE-IFNQHHPISA-N
MW3697.26 g/mol
LogP10.83
Rot. Bonds49

About [[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]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]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (PubChem CID 163538478) has the molecular formula C117H139Cl11F2N36O53P12 and a molecular weight of 3697.26 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]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]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]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
PubChem CID163538478
Molecular FormulaC117H139Cl11F2N36O53P12
Molecular Weight3697.26 g/mol
Exact Mass3690.27
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]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(F)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)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]1O
InChIInChI=1S/2C21H27ClN6O9P2.2C19H21Cl3N6O9P2.C19H21ClF2N6O9P2.C18H22Cl2N6O8P2/c2*1-21(2,38(31,32)33)39(34,35)36-9-13-15(29)16(30)19(37-13)28-18-14(26-27-28)17(24-20(22)25-18)23-12-8-7-10-5-3-4-6-11(10)12;3*20-18-24-15(23-10-6-5-8-3-1-2-4-9(8)10)12-16(25-18)28(27-26-12)17-14(30)13(29)11(37-17)7-36-39(34,35)19(21,22)38(31,32)33;19-11-4-2-1-3-9(11)6-21-16-13-17(23-18(20)22-16)26(25-24-13)12-5-10(14(27)15(12)28)7-34-36(32,33)8-35(29,30)31/h2*3-6,12-13,15-16,19,29-30H,7-9H2,1-2H3,(H,34,35)(H,23,24,25)(H2,31,32,33);3*1-4,10-11,13-14,17,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12,14-15,27-28H,5-8H2,(H,32,33)(H,21,22,23)(H2,29,30,31)/t12-,13+,15+,16+,19+;12-,13-,15-,16-,19-;10-,11+,13+,14+,17+;2*10-,11-,13-,14-,17-;10-,12-,14-,15+/m010111/s1
InChIKeyDZANEENQGMTVSE-IFNQHHPISA-N
XLogP10.83
TPSA1324.39 Ų
H-Bond Donors36
H-Bond Acceptors71
Rotatable Bonds49
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003697.26
LogP ≤ 510.83
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1071

Analyze [[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]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 157086284
CID 157086284
CID 157427738
CID 157427738
CID 157638400
CID 157638400
CID 158100818
CID 158100818
CID 158348909
CID 158348909
CID 158615740
CID 158615740
CID 159043810
CID 159043810
CID 159200403
CID 159200403
CID 159252277
CID 159252277
CID 159266310
CID 159266310
CID 159426495
CID 159426495
CID 159551549
CID 159551549

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]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]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]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (CID 163538478) is [[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]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]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]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]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is CC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(F)P(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N[C@@H]4CCc5ccccc54)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]1O.
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]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The InChIKey is DZANEENQGMTVSE-IFNQHHPISA-N. The full InChI is InChI=1S/2C21H27ClN6O9P2.2C19H21Cl3N6O9P2.C19H21ClF2N6O9P2.C18H22Cl2N6O8P2/c2*1-21(2,38(31,32)33)39(34,35)36-9-13-15(29)16(30)19(37-13)28-18-14(26-27-28)17(24-20(22)25-18)23-12-8-7-10-5-3-4-6-11(10)12;3*20-18-24-15(23-10-6-5-8-3-1-2-4-9(8)10)12-16(25-18)28(27-26-12)17-14(30)13(29)11(37-17)7-36-39(34,35)19(21,22)38(31,32)33;19-11-4-2-1-3-9(11)6-21-16-13-17(23-18(20)22-16)26(25-24-13)12-5-10(14(27)15(12)28)7-34-36(32,33)8-35(29,30)31/h2*3-6,12-13,15-16,19,29-30H,7-9H2,1-2H3,(H,34,35)(H,23,24,25)(H2,31,32,33);3*1-4,10-11,13-14,17,29-30H,5-7H2,(H,34,35)(H,23,24,25)(H2,31,32,33);1-4,10,12,14-15,27-28H,5-8H2,(H,32,33)(H,21,22,23)(H2,29,30,31)/t12-,13+,15+,16+,19+;12-,13-,15-,16-,19-;10-,11+,13+,14+,17+;2*10-,11-,13-,14-,17-;10-,12-,14-,15+/m010111/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]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]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]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid has a molecular weight of 3697.26 g/mol, XLogP of 10.83, 49 rotatable bonds, 36 hydrogen bond donors, and 71 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]methylphosphonic acid;[[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]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]amino]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]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 163538478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).