N-[(1R,4S,7R,11S,14R,17S,20R,24S)-20-[2-(6-aminopurin-9-yl)ethanoylamino]-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-2-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]ethanamide

Systemtic Name: N-[(1R,4S,7R,11S,14R,17S,20R,24S)-20-[2-(6-aminopurin-9-yl)ethanoylamino]-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-2-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]ethanamide Openeye Name: N-[(1R,4S,7R,11S,14R,17S,20R,24S)-20-[[2-(6-aminopurin-9-yl)acetyl]amino]-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)acetamide CAS Name: N-[(1R,4S,7R,11S,14R,17S,20R,24S)-20-[[2-(6-aminopurin-9-yl)-1-oxoethyl]amino]-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-2-(5-methyl-2,4-dioxo-1-pyrimidinyl)acetamide IUPAC Name: N-[(1R,4S,7R,11S,14R,17S,20R,24S)-20-[[2-(6-aminopurin-9-yl)acetyl]amino]-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide Traditional Name: N-[(1R,4S,7R,11S,14R,17S,20R,24S)-20-[(2-adenin-9-ylacetyl)amino]-11,24-diisopropyl-3,6,10,13,16,19,23,26-octaketo-2,4,12,15,17,25-hexamethyl-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-2-(2,4-diketo-5-methyl-pyrimidin-1-yl)acetamide Formula: C46H65N15O14S2 MolecularWeight: 1116.2304

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)N(C2CSSCC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)CN3C=C(C(=O)NC3=O)C)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)CN4C=NC5=C4N=CN=C5N)C)C)C

Isomeric SMILES

C[C@H]1C(=O)N([C@H]2CSSC[C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)CN3C=C(C(=O)NC3=O)C)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)CN4C=NC5=C4N=CN=C5N)C)C)C

InChI

InChI=1S/C46H65N15O14S2/c1-21(2)33-44(71)74-15-26(53-30(62)13-60-12-23(5)37(64)55-46(60)73)38(65)51-24(6)40(67)56(8)28-17-76-77-18-29(42(69)58(33)10)57(9)41(68)25(7)52-39(66)27(16-75-45(72)34(22(3)4)59(11)43(28)70)54-31(63)14-61-20-50-32-35(47)48-19-49-36(32)61/h12,19-22,24-29,33-34H,13-18H2,1-11H3,(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H2,47,48,49)(H,55,64,73)/t24-,25-,26+,27+,28-,29-,33-,34-/m0/s1