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

C125H152Cl10F4N36O48P12 — CID 158348909

IUPAC[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[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@@H]1CCc2ccccc21.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1C[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]1C[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]1C[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]1C[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H31ClN6O8P2.C22H29ClN6O8P2.2C20H23Cl3N6O8P2.2C20H23ClF2N6O8P2/c1-23(2,39(33,34)35)40(36,37)38-11-13-10-16(19(32)18(13)31)30-21-17(27-28-30)20(25-22(24)26-21)29(3)15-9-8-12-6-4-5-7-14(12)15;1-22(2,38(32,33)34)39(35,36)37-10-12-9-15(18(31)17(12)30)29-20-16(27-28-29)19(25-21(23)26-20)24-14-8-7-11-5-3-4-6-13(11)14;4*21-19-25-17(24-12-6-5-9-3-1-2-4-11(9)12)14-18(26-19)29(28-27-14)13-7-10(15(30)16(13)31)8-37-39(35,36)20(22,23)38(32,33)34/h4-7,13,15-16,18-19,31-32H,8-11H2,1-3H3,(H,36,37)(H2,33,34,35);3-6,12,14-15,17-18,30-31H,7-10H2,1-2H3,(H,35,36)(H,24,25,26)(H2,32,33,34);4*1-4,10,12-13,15-16,30-31H,5-8H2,(H,35,36)(H,24,25,26)(H2,32,33,34)/t13-,15-,16-,18-,19+;12-,14+,15-,17-,18+;10-,12+,13-,15-,16+;10-,12-,13-,15-,16+;10-,12+,13-,15-,16+;10-,12-,13-,15-,16+/m111111/s1
InChIKeyGSBOFUUMGWARMB-FLXOVAQDSA-N
MW3729.00 g/mol
LogP14.59
Rot. Bonds48

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

[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (PubChem CID 158348909) has the molecular formula C125H152Cl10F4N36O48P12 and a molecular weight of 3729.00 g/mol. Its IUPAC name is [[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
PubChem CID158348909
Molecular FormulaC125H152Cl10F4N36O48P12
Molecular Weight3729.00 g/mol
Exact Mass3722.42
IUPAC Name[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[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@@H]1CCc2ccccc21.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1C[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]1C[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]1C[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]1C[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H31ClN6O8P2.C22H29ClN6O8P2.2C20H23Cl3N6O8P2.2C20H23ClF2N6O8P2/c1-23(2,39(33,34)35)40(36,37)38-11-13-10-16(19(32)18(13)31)30-21-17(27-28-30)20(25-22(24)26-21)29(3)15-9-8-12-6-4-5-7-14(12)15;1-22(2,38(32,33)34)39(35,36)37-10-12-9-15(18(31)17(12)30)29-20-16(27-28-29)19(25-21(23)26-20)24-14-8-7-11-5-3-4-6-13(11)14;4*21-19-25-17(24-12-6-5-9-3-1-2-4-11(9)12)14-18(26-19)29(28-27-14)13-7-10(15(30)16(13)31)8-37-39(35,36)20(22,23)38(32,33)34/h4-7,13,15-16,18-19,31-32H,8-11H2,1-3H3,(H,36,37)(H2,33,34,35);3-6,12,14-15,17-18,30-31H,7-10H2,1-2H3,(H,35,36)(H,24,25,26)(H2,32,33,34);4*1-4,10,12-13,15-16,30-31H,5-8H2,(H,35,36)(H,24,25,26)(H2,32,33,34)/t13-,15-,16-,18-,19+;12-,14+,15-,17-,18+;10-,12+,13-,15-,16+;10-,12-,13-,15-,16+;10-,12+,13-,15-,16+;10-,12-,13-,15-,16+/m111111/s1
InChIKeyGSBOFUUMGWARMB-FLXOVAQDSA-N
XLogP14.59
TPSA1269.45 Ų
H-Bond Donors35
H-Bond Acceptors66
Rotatable Bonds48
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003729.00
LogP ≤ 514.59
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1066

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

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Related Compounds

CID 157086284
CID 157086284
CID 157638400
CID 157638400
CID 158100818
CID 158100818
CID 158615740
CID 158615740
CID 159043810
CID 159043810
CID 159200403
CID 159200403
CID 159252277
CID 159252277
CID 159426495
CID 159426495
CID 159551549
CID 159551549
CID 159775116
CID 159775116
CID 160543152
CID 160543152
CID 160670839
CID 160670839

Frequently Asked Questions

What is the IUPAC name of [[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The IUPAC name of [[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (CID 158348909) is [[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The canonical SMILES for [[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is CC(C)(P(=O)(O)O)P(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[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@@H]1CCc2ccccc21.O=P(O)(O)C(Cl)(Cl)P(=O)(O)OC[C@H]1C[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]1C[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]1C[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]1C[C@@H](n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The InChIKey is GSBOFUUMGWARMB-FLXOVAQDSA-N. The full InChI is InChI=1S/C23H31ClN6O8P2.C22H29ClN6O8P2.2C20H23Cl3N6O8P2.2C20H23ClF2N6O8P2/c1-23(2,39(33,34)35)40(36,37)38-11-13-10-16(19(32)18(13)31)30-21-17(27-28-30)20(25-22(24)26-21)29(3)15-9-8-12-6-4-5-7-14(12)15;1-22(2,38(32,33)34)39(35,36)37-10-12-9-15(18(31)17(12)30)29-20-16(27-28-29)19(25-21(23)26-20)24-14-8-7-11-5-3-4-6-13(11)14;4*21-19-25-17(24-12-6-5-9-3-1-2-4-11(9)12)14-18(26-19)29(28-27-14)13-7-10(15(30)16(13)31)8-37-39(35,36)20(22,23)38(32,33)34/h4-7,13,15-16,18-19,31-32H,8-11H2,1-3H3,(H,36,37)(H2,33,34,35);3-6,12,14-15,17-18,30-31H,7-10H2,1-2H3,(H,35,36)(H,24,25,26)(H2,32,33,34);4*1-4,10,12-13,15-16,30-31H,5-8H2,(H,35,36)(H,24,25,26)(H2,32,33,34)/t13-,15-,16-,18-,19+;12-,14+,15-,17-,18+;10-,12+,13-,15-,16+;10-,12-,13-,15-,16+;10-,12+,13-,15-,16+;10-,12-,13-,15-,16+/m111111/s1.
What are the key properties of [[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid has a molecular weight of 3729.00 g/mol, XLogP of 14.59, 48 rotatable bonds, 35 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]-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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;[dichloro-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 158348909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).