BJW
Summary
| Name: | 4-[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]butanoic acid |
| Formula: | C48 H64 N10 O19 P2 S |
| Formal charge: | 0 |
| Formula weight: | 1179.09 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C48H64N10O19P2S/c1-26(2)55-44(65)32(19-28-20-50-30-14-7-6-13-29(28)30)56-43(64)31(57-47(66)71-21-27-11-4-3-5-12-27)15-8-9-18-54-48(17-10-16-35(59)60)76-40-38(62)34(75-46(40)80-48)23-73-79(69,70)77-78(67,68)72-22-33-37(61)39(63)45(74-33)58-25-53-36-41(49)51-24-52-42(36)58/h3-7,11-14,20,24-26,31-34,37-40,45-46,50,54,61-63H,8-10,15-19,21-23H2,1-2H3,(H,55,65)(H,56,64)(H,57,66)(H,59,60)(H,67,68)(H,69,70)(H2,49,51,52)/t31-,32-,33+,34+,37+,38+,39+,40+,45+,46+,48+/m0/s1 |
| InChIKey | InChI | 1.03 | XUCUAEBJCFCJBU-KVSCZEPFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN[C@]3(CCCC(O)=O)O[C@@H]4[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)O[C@@H]4S3)NC(=O)OCc8ccccc8 |
| SMILES | CACTVS | 3.385 | CC(C)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCCN[C]3(CCCC(O)=O)O[CH]4[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)O[CH]4S3)NC(=O)OCc8ccccc8 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCCCN[C@@]3(O[C@@H]4[C@@H]([C@H](O[C@@H]4S3)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)CCCC(=O)O)NC(=O)OCc8ccccc8 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(CCCCNC3(OC4C(C(OC4S3)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)CCCC(=O)O)NC(=O)OCc8ccccc8 |
