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

C128H159Cl11F4N36O48P12 — CID 160670839

IUPAC2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1C[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]1C[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]1C[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]1C[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21
InChIInChI=1S/C23H31ClN6O8P2.2C21H25Cl3N6O8P2.C21H28Cl2N6O8P2.2C21H25ClF2N6O8P2/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;2*1-29(13-7-6-10-4-2-3-5-12(10)13)18-15-19(26-20(22)25-18)30(28-27-15)14-8-11(16(31)17(14)32)9-38-40(36,37)21(23,24)39(33,34)35;1-21(2,38(32,33)34)39(35,36)37-10-12-8-14(17(31)16(12)30)29-19-15(26-27-29)18(24-20(23)25-19)28(3)9-11-6-4-5-7-13(11)22;2*1-29(13-7-6-10-4-2-3-5-12(10)13)18-15-19(26-20(22)25-18)30(28-27-15)14-8-11(16(31)17(14)32)9-38-40(36,37)21(23,24)39(33,34)35/h4-7,13,15-16,18-19,31-32H,8-11H2,1-3H3,(H,36,37)(H2,33,34,35);2*2-5,11,13-14,16-17,31-32H,6-9H2,1H3,(H,36,37)(H2,33,34,35);4-7,12,14,16-17,30-31H,8-10H2,1-3H3,(H,35,36)(H2,32,33,34);2*2-5,11,13-14,16-17,31-32H,6-9H2,1H3,(H,36,37)(H2,33,34,35)/t13-,15+,16-,18-,19+;11-,13+,14-,16-,17+;11-,13-,14-,16-,17+;12-,14-,16-,17+;11-,13+,14-,16-,17+;11-,13-,14-,16-,17+/m111111/s1
InChIKeyRMXHRYWVVNVDAH-MYUSUYKASA-N
MW3807.55 g/mol
LogP14.88
Rot. Bonds49

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

2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (PubChem CID 160670839) has the molecular formula C128H159Cl11F4N36O48P12 and a molecular weight of 3807.55 g/mol. Its IUPAC name is 2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
PubChem CID160670839
Molecular FormulaC128H159Cl11F4N36O48P12
Molecular Weight3807.55 g/mol
Exact Mass3800.45
IUPAC Name2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid
SMILESCN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1C[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]1C[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]1C[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]1C[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21
InChIInChI=1S/C23H31ClN6O8P2.2C21H25Cl3N6O8P2.C21H28Cl2N6O8P2.2C21H25ClF2N6O8P2/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;2*1-29(13-7-6-10-4-2-3-5-12(10)13)18-15-19(26-20(22)25-18)30(28-27-15)14-8-11(16(31)17(14)32)9-38-40(36,37)21(23,24)39(33,34)35;1-21(2,38(32,33)34)39(35,36)37-10-12-8-14(17(31)16(12)30)29-19-15(26-27-29)18(24-20(23)25-19)28(3)9-11-6-4-5-7-13(11)22;2*1-29(13-7-6-10-4-2-3-5-12(10)13)18-15-19(26-20(22)25-18)30(28-27-15)14-8-11(16(31)17(14)32)9-38-40(36,37)21(23,24)39(33,34)35/h4-7,13,15-16,18-19,31-32H,8-11H2,1-3H3,(H,36,37)(H2,33,34,35);2*2-5,11,13-14,16-17,31-32H,6-9H2,1H3,(H,36,37)(H2,33,34,35);4-7,12,14,16-17,30-31H,8-10H2,1-3H3,(H,35,36)(H2,32,33,34);2*2-5,11,13-14,16-17,31-32H,6-9H2,1H3,(H,36,37)(H2,33,34,35)/t13-,15+,16-,18-,19+;11-,13+,14-,16-,17+;11-,13-,14-,16-,17+;12-,14-,16-,17+;11-,13+,14-,16-,17+;11-,13-,14-,16-,17+/m111111/s1
InChIKeyRMXHRYWVVNVDAH-MYUSUYKASA-N
XLogP14.88
TPSA1225.50 Ų
H-Bond Donors30
H-Bond Acceptors66
Rotatable Bonds49
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003807.55
LogP ≤ 514.88
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1066

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The IUPAC name of 2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid (CID 160670839) is 2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid.
What is the SMILES notation for 2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The canonical SMILES for 2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O.CN(c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)C(C)(C)P(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.CN(c1nc(Cl)nc2c1nnn2[C@@H]1C[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]1C[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]1C[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]1C[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 2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
The InChIKey is RMXHRYWVVNVDAH-MYUSUYKASA-N. The full InChI is InChI=1S/C23H31ClN6O8P2.2C21H25Cl3N6O8P2.C21H28Cl2N6O8P2.2C21H25ClF2N6O8P2/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;2*1-29(13-7-6-10-4-2-3-5-12(10)13)18-15-19(26-20(22)25-18)30(28-27-15)14-8-11(16(31)17(14)32)9-38-40(36,37)21(23,24)39(33,34)35;1-21(2,38(32,33)34)39(35,36)37-10-12-8-14(17(31)16(12)30)29-19-15(26-27-29)18(24-20(23)25-19)28(3)9-11-6-4-5-7-13(11)22;2*1-29(13-7-6-10-4-2-3-5-12(10)13)18-15-19(26-20(22)25-18)30(28-27-15)14-8-11(16(31)17(14)32)9-38-40(36,37)21(23,24)39(33,34)35/h4-7,13,15-16,18-19,31-32H,8-11H2,1-3H3,(H,36,37)(H2,33,34,35);2*2-5,11,13-14,16-17,31-32H,6-9H2,1H3,(H,36,37)(H2,33,34,35);4-7,12,14,16-17,30-31H,8-10H2,1-3H3,(H,35,36)(H2,32,33,34);2*2-5,11,13-14,16-17,31-32H,6-9H2,1H3,(H,36,37)(H2,33,34,35)/t13-,15+,16-,18-,19+;11-,13+,14-,16-,17+;11-,13-,14-,16-,17+;12-,14-,16-,17+;11-,13+,14-,16-,17+;11-,13-,14-,16-,17+/m111111/s1.
What are the key properties of 2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid?
2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid has a molecular weight of 3807.55 g/mol, XLogP of 14.88, 49 rotatable bonds, 30 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]propan-2-ylphosphonic acid;[[[(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]-difluoromethyl]phosphonic acid;[[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;2-[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-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]-methylamino]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]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 160670839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).