C122H207N30O30P5 — CID 159267578
hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 159267578) has the molecular formula C122H207N30O30P5 and a molecular weight of 2729.05 g/mol. Its IUPAC name is hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.
| Compound Name | hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate |
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| PubChem CID | 159267578 |
| Molecular Formula | C122H207N30O30P5 |
| Molecular Weight | 2729.05 g/mol |
| Exact Mass | 2727.43 |
| IUPAC Name | hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate |
| SMILES | CC(C)COC(=O)[C@@H](C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ccnc21)NC(C)(C)C(=O)OC(C)C.CC(C)OC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ccnc21)N[C@H](C)C(=O)OC1CCCC1.CC(C)OC(=O)[C@@H](C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ccnc21)NC(C)(C)C(=O)OC(C)C.CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ccnc21)N[C@H](C)C(=O)OC(C)C.CCCCOC(=O)[C@@H](C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ccnc21)NC(C)(C)C(=O)OC(C)C |
| InChI | InChI=1S/C26H45N6O6P.C25H41N6O6P.2C24H41N6O6P.C23H39N6O6P/c1-8-9-10-11-14-36-25(34)26(6,7)31-39(35,30-20(5)24(33)38-18(2)3)17-37-19(4)15-32-16-29-22-21(27)12-13-28-23(22)32;1-16(2)36-24(33)25(5,6)30-38(34,29-18(4)23(32)37-19-9-7-8-10-19)15-35-17(3)13-31-14-28-21-20(26)11-12-27-22(21)31;1-15(2)12-34-22(31)18(6)28-37(33,29-24(7,8)23(32)36-16(3)4)14-35-17(5)11-30-13-27-20-19(25)9-10-26-21(20)30;1-8-9-12-34-22(31)18(5)28-37(33,29-24(6,7)23(32)36-16(2)3)15-35-17(4)13-30-14-27-20-19(25)10-11-26-21(20)30;1-14(2)34-21(30)17(6)27-36(32,28-23(7,8)22(31)35-15(3)4)13-33-16(5)11-29-12-26-19-18(24)9-10-25-20(19)29/h12-13,16,18-20H,8-11,14-15,17H2,1-7H3,(H2,27,28)(H2,30,31,35);11-12,14,16-19H,7-10,13,15H2,1-6H3,(H2,26,27)(H2,29,30,34);9-10,13,15-18H,11-12,14H2,1-8H3,(H2,25,26)(H2,28,29,33);10-11,14,16-18H,8-9,12-13,15H2,1-7H3,(H2,25,26)(H2,28,29,33);9-10,12,14-17H,11,13H2,1-8H3,(H2,24,25)(H2,27,28,32)/t19-,20-,39?;17-,18-,38?;2*17-,18-,37?;16-,17-,36?/m11111/s1 |
| InChIKey | KXHKGUYSCSJENK-GRFZFSNZSA-N |
| XLogP | 16.44 |
| TPSA | 798.45 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 72 |
| Heavy Atoms | 187 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2729.05 |
| LogP ≤ 5 | 16.44 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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