5-[3-[4-azanyl-1-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]-2-oxidanylidene-pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-xanthen-9-yl]benzoic acid

Systemtic Name: 5-[3-[4-azanyl-1-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]-2-oxidanylidene-pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-xanthen-9-yl]benzoic acid Openeye Name: 5-[3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-xanthen-9-yl]benzoic acid CAS Name: 5-[[3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-oxolanyl]-2-oxo-5-pyrimidinyl]prop-2-ynylamino]-oxomethyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-9-xanthenyl]benzoic acid IUPAC Name: 5-[3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid Traditional Name: 5-[3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-2-keto-pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-xanthen-9-yl]benzoic acid Formula: C39H43N6O18P3 MolecularWeight: 976.709403

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Descriptors Computed from Structure

Canonical SMILES:

CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=C(C=C(C=C4)C(=O)NCC#CC5=CN(C(=O)N=C5N)C6C(C(C(O6)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C(=O)O)C)C

Isomeric SMILES

CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=C(C=C(C=C4)C(=O)NCC#CC5=CN(C(=O)N=C5N)[C@H]6[C@@H]([C@@H]([C@H](O6)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C(=O)O)C)C

InChI

InChI=1S/C39H43N6O18P3/c1-5-41-27-15-29-25(12-19(27)3)32(26-13-20(4)28(42-6-2)16-30(26)60-29)23-10-9-21(14-24(23)38(49)50)36(48)43-11-7-8-22-17-45(39(51)44-35(22)40)37-34(47)33(46)31(61-37)18-59-65(55,56)63-66(57,58)62-64(52,53)54/h9-10,12-17,31,33-34,37,41,46-47H,5-6,11,18H2,1-4H3,(H,43,48)(H,49,50)(H,55,56)(H,57,58)(H2,40,44,51)(H2,52,53,54)/t31-,33-,34-,37-/m1/s1