(2S,6R,11S)-2,11-bis(azanyl)-6-[[4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methylamino]phenyl]carbonyl-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-7-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]-6-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-bis(oxidanylidene)dodecanedioic acid

Systemtic Name: (2S,6R,11S)-2,11-bis(azanyl)-6-[[4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methylamino]phenyl]carbonyl-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-7-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]-6-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-bis(oxidanylidene)dodecanedioic acid Openeye Name: (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-5-hydroxy-5-oxo-pentanoyl]-7-[[(4S)-4-amino-5-hydroxy-5-oxo-pentanoyl]-[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-5-hydroxy-5-oxo-pentanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxo-dodecanedioic acid CAS Name: (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-5-hydroxy-1,5-dioxopentoxy]-oxomethyl]-7-[(4S)-4-amino-5-hydroxy-1,5-dioxopentyl]-6-[[(4S)-4-amino-5-hydroxy-1,5-dioxopentyl]-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]-7-(carboxymethyl)-5,8-dioxododecanedioic acid IUPAC Name: (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-5-hydroxy-5-oxopentanoyl]-7-[[(4S)-4-amino-5-hydroxy-5-oxopentanoyl]-[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-5-hydroxy-5-oxopentanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-dioxododecanedioic acid Traditional Name: (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-5-hydroxy-5-keto-pentanoyl]-7-[[(4S)-4-amino-5-hydroxy-5-keto-pentanoyl]-[4-[(2-amino-4-keto-1H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(4S)-4-amino-5-hydroxy-5-keto-pentanoyl]oxycarbonyl-6-(carboxymethyl)-5,8-diketo-dodecanedioic acid Formula: C44H54N12O21 MolecularWeight: 1086.96736

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)N(C(=O)CCC(C(=O)O)N)C(C(=O)CCC(C(=O)O)N)(C(=O)OC(=O)CCC(C(=O)O)N)C(CC(=O)O)(C(=O)CCC(C(=O)O)N)C(=O)CCC(C(=O)O)N)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N

Isomeric SMILES

C1=CC(=CC=C1C(=O)N(C(=O)CC[C@@H](C(=O)O)N)[C@](C(=O)CC[C@@H](C(=O)O)N)(C(=O)OC(=O)CC[C@@H](C(=O)O)N)C(CC(=O)O)(C(=O)CC[C@@H](C(=O)O)N)C(=O)CC[C@@H](C(=O)O)N)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N

InChI

InChI=1S/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/t21-,22-,23-,24-,25-,44+/m0/s1