2-azanyl-5-[[1-[[2-[[1-[(2R,4R,5R)-4-[2-[[2-[(4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl)amino]-3-sulfanyl-propanoyl]amino]ethanoyloxy]-5-[2-[[2-[(4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl)amino]-3-sulfanyl-propanoyl]amino]ethanoyloxymethyl]-3,3-bis(fluoranyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: 2-azanyl-5-[[1-[[2-[[1-[(2R,4R,5R)-4-[2-[[2-[(4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl)amino]-3-sulfanyl-propanoyl]amino]ethanoyloxy]-5-[2-[[2-[(4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl)amino]-3-sulfanyl-propanoyl]amino]ethanoyloxymethyl]-3,3-bis(fluoranyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: 2-amino-5-[[2-[[2-[[1-[(2R,4R,5R)-4-[2-[[2-[(4-amino-5-hydroxy-5-oxo-pentanoyl)amino]-3-sulfanyl-propanoyl]amino]acetyl]oxy-5-[[2-[[2-[(4-amino-5-hydroxy-5-oxo-pentanoyl)amino]-3-sulfanyl-propanoyl]amino]acetyl]oxymethyl]-3,3-difluoro-tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]amino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid CAS Name: 2-amino-5-[[1-[[2-[[1-[(2R,4R,5R)-4-[2-[[2-[(4-amino-5-hydroxy-1,5-dioxopentyl)amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethoxy]-5-[[2-[[2-[(4-amino-5-hydroxy-1,5-dioxopentyl)amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethoxy]methyl]-3,3-difluoro-2-oxolanyl]-2-oxo-4-pyrimidinyl]amino]-2-oxoethyl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: 2-amino-5-[[1-[[2-[[1-[(2R,4R,5R)-4-[2-[[2-[(4-amino-5-hydroxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]oxy-5-[[2-[[2-[(4-amino-5-hydroxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: 2-amino-5-[[2-[[2-[[1-[(2R,4R,5R)-4-[2-[[2-[(4-amino-5-hydroxy-5-keto-pentanoyl)amino]-3-mercapto-propanoyl]amino]acetyl]oxy-5-[[2-[[2-[(4-amino-5-hydroxy-5-keto-pentanoyl)amino]-3-mercapto-propanoyl]amino]acetyl]oxymethyl]-3,3-difluoro-tetrahydrofuran-2-yl]-2-keto-pyrimidin-4-yl]amino]-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-5-keto-valeric acid Formula: C39H56F2N12O19S3 MolecularWeight: 1131.122746

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN(C(=O)N=C1NC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)C2C(C(C(O2)COC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)OC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)(F)F

Isomeric SMILES

C1=CN(C(=O)N=C1NC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)[C@H]2C([C@@H]([C@H](O2)COC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)OC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)(F)F

InChI

InChI=1S/C39H56F2N12O19S3/c40-39(41)30(72-29(59)11-47-33(62)21(15-75)50-26(56)6-3-18(44)36(67)68)22(12-70-28(58)10-46-32(61)20(14-74)49-25(55)5-2-17(43)35(65)66)71-37(39)53-8-7-23(52-38(53)69)51-27(57)9-45-31(60)19(13-73)48-24(54)4-1-16(42)34(63)64/h7-8,16-22,30,37,73-75H,1-6,9-15,42-44H2,(H,45,60)(H,46,61)(H,47,62)(H,48,54)(H,49,55)(H,50,56)(H,63,64)(H,65,66)(H,67,68)(H,51,52,57,69)/t16?,17?,18?,19?,20?,21?,22-,30-,37-/m1/s1