5-[[6-[[(2R,3R,4R,5S,6R)-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]amino]-6-oxidanylidene-hexyl]carbamoyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[[6-[[(2R,3R,4R,5S,6R)-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]amino]-6-oxidanylidene-hexyl]carbamoyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[[6-[[(2R,3R,4R,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]amino]-6-oxo-hexyl]carbamoyl]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[[6-[[(2R,3R,4R,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]amino]-6-oxohexyl]amino]-oxomethyl]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[[6-[[(2R,3R,4R,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[[6-[[(2R,3R,4R,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]amino]-6-keto-hexyl]carbamoyl]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C42H46N4O23P2 MolecularWeight: 1036.775162

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)NCCCCCC(=O)NC2C(C(C(OC2OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)CO)O)O)C(=O)O)C5=C6C=CC(=O)C=C6OC7=C5C=CC(=C7)O

Isomeric SMILES

C1=CC(=C(C=C1C(=O)NCCCCCC(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)CO)O)O)C(=O)O)C5=C6C=CC(=O)C=C6OC7=C5C=CC(=C7)O

InChI

InChI=1S/C42H46N4O23P2/c47-17-28-34(52)36(54)33(41(67-28)68-71(62,63)69-70(60,61)64-18-29-35(53)37(55)39(66-29)46-13-11-31(51)45-42(46)59)44-30(50)4-2-1-3-12-43-38(56)19-5-8-22(25(14-19)40(57)58)32-23-9-6-20(48)15-26(23)65-27-16-21(49)7-10-24(27)32/h5-11,13-16,28-29,33-37,39,41,47-48,52-55H,1-4,12,17-18H2,(H,43,56)(H,44,50)(H,57,58)(H,60,61)(H,62,63)(H,45,51,59)/t28-,29-,33-,34-,35-,36-,37-,39-,41-/m1/s1