(2R)-2-[[4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]-5-[2-[2-[2-[[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6,8-disulfo-benzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]carbonylamino]ethoxy]ethoxy]ethylamino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (2R)-2-[[4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]-5-[2-[2-[2-[[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6,8-disulfo-benzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-yl]carbonylamino]ethoxy]ethoxy]ethylamino]-5-oxidanylidene-pentanoic acid Openeye Name: (2R)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6,8-disulfo-benzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-5-oxo-pentanoic acid CAS Name: (2R)-2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]-5-[2-[2-[2-[[[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6,8-disulfo-2-benzo[e]indolylidene)penta-1,3-dienyl]-3,3-dimethyl-1-(4-sulfobutyl)-5-indol-1-iumyl]-oxomethyl]amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid IUPAC Name: (2R)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid Traditional Name: (2R)-2-[[4-[(2-amino-4-keto-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[[2-[(1E,3E,5Z)-5-(3-ethyl-1,1-dimethyl-6,8-disulfo-benz[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-5-keto-valeric acid Formula: C61H72N11O17S3+ MolecularWeight: 1327.48288

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C3=CC(=CC(=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)C(C1=CC=CC=CC4=[N+](C5=C(C4(C)C)C=C(C=C5)C(=O)NCCOCCOCCNC(=O)CCC(C(=O)O)NC(=O)C6=CC=C(C=C6)NCC7=CN=C8C(=N7)C(=O)N=C(N8)N)CCCCS(=O)(=O)O)(C)C

Isomeric SMILES

CCN\1C2=C(C3=CC(=CC(=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)C(/C1=C/C=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)C(=O)NCCOCCOCCNC(=O)CC[C@H](C(=O)O)NC(=O)C6=CC=C(C=C6)NCC7=CN=C8C(=N7)C(=O)N=C(N8)N)CCCCS(=O)(=O)O)(C)C

InChI

InChI=1S/C61H71N11O17S3/c1-6-71-47-22-19-42-43(33-41(91(82,83)84)34-48(42)92(85,86)87)52(47)61(4,5)50(71)13-9-7-8-12-49-60(2,3)44-32-38(16-21-46(44)72(49)26-10-11-31-90(79,80)81)55(74)64-25-28-89-30-29-88-27-24-63-51(73)23-20-45(58(77)78)68-56(75)37-14-17-39(18-15-37)65-35-40-36-66-54-53(67-40)57(76)70-59(62)69-54/h7-9,12-19,21-22,32-34,36,45H,6,10-11,20,23-31,35H2,1-5H3,(H10-,62,63,64,65,66,68,69,70,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87)/p+1/t45-/m1/s1