C192H211N29O35P4 — CID 158023927
[4-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]-2-oxobutyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate;9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 158023927) has the molecular formula C192H211N29O35P4 and a molecular weight of 3608.86 g/mol. Its IUPAC name is [4-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]-2-oxobutyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate;9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate.
| Compound Name | [4-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]-2-oxobutyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate;9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate |
|---|---|
| PubChem CID | 158023927 |
| Molecular Formula | C192H211N29O35P4 |
| Molecular Weight | 3608.86 g/mol |
| Exact Mass | 3606.46 |
| IUPAC Name | [4-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[2-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]-2-oxobutyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate;9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate |
| SMILES | COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(CCC(=O)CCC(C)C)cc5)ncnc43)CC2OP(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)ncnc43)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(CCC(=O)COC(=O)CCCN(C)C(=O)OCC6c7ccccc7-c7ccccc76)cc5)ncnc43)CC2OP(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)nc43)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 |
| InChI | InChI=1S/C104H111N15O20P2.C88H100N14O15P2/c1-66(2)119(67(3)4)140(133-54-22-50-105)138-86-56-92(118-65-110-95-98(118)113-101(114-100(95)124)111-90(121)34-20-52-115(5)102(125)130-59-84-80-30-16-12-26-76(80)77-27-13-17-31-81(77)84)137-89(86)62-135-141(134-55-23-51-106)139-87-57-91(136-88(87)61-132-104(70-24-10-9-11-25-70,71-41-46-74(127-7)47-42-71)72-43-48-75(128-8)49-44-72)117-64-109-94-96(107-63-108-97(94)117)112-99(123)69-39-36-68(37-40-69)38-45-73(120)58-129-93(122)35-21-53-116(6)103(126)131-60-85-82-32-18-14-28-78(82)79-29-15-19-33-83(79)85;1-57(2)27-37-65(103)38-30-60-28-31-61(32-29-60)86(105)98-83-81-85(94-54-92-83)101(56-96-81)79-49-74(75(114-79)51-110-88(62-20-11-10-12-21-62,63-33-39-66(107-8)40-34-63)64-35-41-67(108-9)42-36-64)117-119(112-47-19-44-90)113-52-76-73(116-118(111-46-18-43-89)102(58(3)4)59(5)6)48-78(115-76)100-55-95-80-82(91-53-93-84(80)100)97-77(104)26-17-45-99(7)87(106)109-50-72-70-24-15-13-22-68(70)69-23-14-16-25-71(69)72/h9-19,24-33,36-37,39-44,46-49,63-67,84-89,91-92H,20-23,34-35,38,45,52-62H2,1-8H3,(H,107,108,112,123)(H2,111,113,114,121,124);10-16,20-25,28-29,31-36,39-42,53-59,72-76,78-79H,17-19,26-27,30,37-38,45-52H2,1-9H3,(H,91,93,97,104)(H,92,94,98,105)/t86?,87?,88-,89-,91-,92-,140?,141?;73?,74?,75-,76-,78-,79-,118?,119?/m11/s1 |
| InChIKey | FGJRGKLTVZFBPZ-VDYKPBOQSA-N |
| XLogP | 33.62 |
| TPSA | 746.07 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 56 |
| Rotatable Bonds | 87 |
| Heavy Atoms | 260 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3608.86 |
| LogP ≤ 5 | 33.62 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 56 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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