[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C123H161Cl7N36O48P12 — CID 161141489

IUPAC[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.C[C@@H](c1ccccc1)N(C)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.Cc1cccc(CN(C)c2nc(Cl)nc3c2nnn3[C@@H]2C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(N4CCCC[C@H]4c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(N4CCC[C@@H]4c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(N4CCC[C@H]4c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H29ClN6O8P2.2C21H27ClN6O8P2.2C20H27ClN6O8P2.C19H24Cl2N6O8P2/c23-22-24-20(28-9-5-4-8-15(28)13-6-2-1-3-7-13)17-21(25-22)29(27-26-17)16-10-14(18(30)19(16)31)11-37-39(35,36)12-38(32,33)34;2*22-21-23-19(27-8-4-7-14(27)12-5-2-1-3-6-12)16-20(24-21)28(26-25-16)15-9-13(17(29)18(15)30)10-36-38(34,35)11-37(31,32)33;1-11-4-3-5-12(6-11)8-26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-7-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32;1-11(12-6-4-3-5-7-12)26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-8-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32;1-26(7-10-4-2-3-5-12(10)20)17-14-18(23-19(21)22-17)27(25-24-14)13-6-11(15(28)16(13)29)8-35-37(33,34)9-36(30,31)32/h1-3,6-7,14-16,18-19,30-31H,4-5,8-12H2,(H,35,36)(H2,32,33,34);2*1-3,5-6,13-15,17-18,29-30H,4,7-11H2,(H,34,35)(H2,31,32,33);3-6,13-14,16-17,28-29H,7-10H2,1-2H3,(H,33,34)(H2,30,31,32);3-7,11,13-14,16-17,28-29H,8-10H2,1-2H3,(H,33,34)(H2,30,31,32);2-5,11,13,15-16,28-29H,6-9H2,1H3,(H,33,34)(H2,30,31,32)/t14-,15+,16-,18-,19+;13-,14+,15-,17-,18+;13-,14-,15-,17-,18+;13-,14-,16-,17+;11-,13+,14+,16+,17-;11-,13-,15-,16+/m111101/s1
InChIKeyUNMTVLJMHLXRBW-OPCIVEKVSA-N
MW3531.70 g/mol
LogP10.81
Rot. Bonds51

About [[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 161141489) has the molecular formula C123H161Cl7N36O48P12 and a molecular weight of 3531.70 g/mol. Its IUPAC name is [[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID161141489
Molecular FormulaC123H161Cl7N36O48P12
Molecular Weight3531.70 g/mol
Exact Mass3526.59
IUPAC Name[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.C[C@@H](c1ccccc1)N(C)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.Cc1cccc(CN(C)c2nc(Cl)nc3c2nnn3[C@@H]2C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(N4CCCC[C@H]4c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(N4CCC[C@@H]4c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(N4CCC[C@H]4c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H29ClN6O8P2.2C21H27ClN6O8P2.2C20H27ClN6O8P2.C19H24Cl2N6O8P2/c23-22-24-20(28-9-5-4-8-15(28)13-6-2-1-3-7-13)17-21(25-22)29(27-26-17)16-10-14(18(30)19(16)31)11-37-39(35,36)12-38(32,33)34;2*22-21-23-19(27-8-4-7-14(27)12-5-2-1-3-6-12)16-20(24-21)28(26-25-16)15-9-13(17(29)18(15)30)10-36-38(34,35)11-37(31,32)33;1-11-4-3-5-12(6-11)8-26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-7-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32;1-11(12-6-4-3-5-7-12)26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-8-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32;1-26(7-10-4-2-3-5-12(10)20)17-14-18(23-19(21)22-17)27(25-24-14)13-6-11(15(28)16(13)29)8-35-37(33,34)9-36(30,31)32/h1-3,6-7,14-16,18-19,30-31H,4-5,8-12H2,(H,35,36)(H2,32,33,34);2*1-3,5-6,13-15,17-18,29-30H,4,7-11H2,(H,34,35)(H2,31,32,33);3-6,13-14,16-17,28-29H,7-10H2,1-2H3,(H,33,34)(H2,30,31,32);3-7,11,13-14,16-17,28-29H,8-10H2,1-2H3,(H,33,34)(H2,30,31,32);2-5,11,13,15-16,28-29H,6-9H2,1H3,(H,33,34)(H2,30,31,32)/t14-,15+,16-,18-,19+;13-,14+,15-,17-,18+;13-,14-,15-,17-,18+;13-,14-,16-,17+;11-,13+,14+,16+,17-;11-,13-,15-,16+/m111101/s1
InChIKeyUNMTVLJMHLXRBW-OPCIVEKVSA-N
XLogP10.81
TPSA1225.50 Ų
H-Bond Donors30
H-Bond Acceptors66
Rotatable Bonds51
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003531.70
LogP ≤ 510.81
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1066

Analyze [[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 161141489) is [[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.C[C@@H](c1ccccc1)N(C)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.Cc1cccc(CN(C)c2nc(Cl)nc3c2nnn3[C@@H]2C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(N4CCCC[C@H]4c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(N4CCC[C@@H]4c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2nnc3c(N4CCC[C@H]4c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is UNMTVLJMHLXRBW-OPCIVEKVSA-N. The full InChI is InChI=1S/C22H29ClN6O8P2.2C21H27ClN6O8P2.2C20H27ClN6O8P2.C19H24Cl2N6O8P2/c23-22-24-20(28-9-5-4-8-15(28)13-6-2-1-3-7-13)17-21(25-22)29(27-26-17)16-10-14(18(30)19(16)31)11-37-39(35,36)12-38(32,33)34;2*22-21-23-19(27-8-4-7-14(27)12-5-2-1-3-6-12)16-20(24-21)28(26-25-16)15-9-13(17(29)18(15)30)10-36-38(34,35)11-37(31,32)33;1-11-4-3-5-12(6-11)8-26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-7-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32;1-11(12-6-4-3-5-7-12)26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-8-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32;1-26(7-10-4-2-3-5-12(10)20)17-14-18(23-19(21)22-17)27(25-24-14)13-6-11(15(28)16(13)29)8-35-37(33,34)9-36(30,31)32/h1-3,6-7,14-16,18-19,30-31H,4-5,8-12H2,(H,35,36)(H2,32,33,34);2*1-3,5-6,13-15,17-18,29-30H,4,7-11H2,(H,34,35)(H2,31,32,33);3-6,13-14,16-17,28-29H,7-10H2,1-2H3,(H,33,34)(H2,30,31,32);3-7,11,13-14,16-17,28-29H,8-10H2,1-2H3,(H,33,34)(H2,30,31,32);2-5,11,13,15-16,28-29H,6-9H2,1H3,(H,33,34)(H2,30,31,32)/t14-,15+,16-,18-,19+;13-,14+,15-,17-,18+;13-,14-,15-,17-,18+;13-,14-,16-,17+;11-,13+,14+,16+,17-;11-,13-,15-,16+/m111101/s1.
What are the key properties of [[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 3531.70 g/mol, XLogP of 10.81, 51 rotatable bonds, 30 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-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(1R,2R,3S,4R)-4-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 161141489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).