5-[[6-[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxy-6-oxidanylidene-hexyl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[[6-[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxy-6-oxidanylidene-hexyl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[[6-[(2R,3S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-6-oxo-hexyl]carbamothioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[[[6-[[(2R,3S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-oxolanyl]oxy]-6-oxohexyl]amino]-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[[6-[(2R,3S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[[6-[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-6-keto-hexyl]thiocarbamoylamino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C37H39N4O20P3S MolecularWeight: 984.706643

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCNC(=S)NC3=CC(=C(C=C3)C4=C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O)C(=O)O

Isomeric SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCNC(=S)NC3=CC(=C(C=C3)C4=C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O)C(=O)O

InChI

InChI=1S/C37H39N4O20P3S/c1-19-17-41(37(48)40-34(19)45)31-16-29(30(58-31)18-56-63(52,53)61-64(54,55)60-62(49,50)51)59-32(44)5-3-2-4-12-38-36(65)39-20-6-9-23(26(13-20)35(46)47)33-24-10-7-21(42)14-27(24)57-28-15-22(43)8-11-25(28)33/h6-11,13-15,17,29-31,42H,2-5,12,16,18H2,1H3,(H,46,47)(H,52,53)(H,54,55)(H2,38,39,65)(H,40,45,48)(H2,49,50,51)/t29-,30+,31+/m0/s1