N-[(6Z)-6-[(aminocarbonylamino)methylidene]-3-(2-azanyl-4-oxidanyl-1,4,5,6-tetrahydropyrimidin-6-yl)-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclohexadec-15-yl]-3,6-bis(azanyl)hexanamide

Systemtic Name: N-[(6Z)-6-[(aminocarbonylamino)methylidene]-3-(2-azanyl-4-oxidanyl-1,4,5,6-tetrahydropyrimidin-6-yl)-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclohexadec-15-yl]-3,6-bis(azanyl)hexanamide Openeye Name: 3,6-diamino-N-[(6Z)-3-(2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl)-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-6-(ureidomethylene)-1,4,7,10,13-pentazacyclohexadec-15-yl]hexanamide CAS Name: 3,6-diamino-N-[(6Z)-3-(2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl)-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]hexanamide IUPAC Name: 3,6-diamino-N-[(6Z)-3-(2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl)-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]hexanamide Traditional Name: 3,6-diamino-N-[(6Z)-3-(2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl)-2,5,8,11,14-pentaketo-9,12-dimethylol-6-(ureidomethylene)-1,4,7,10,13-pentazacyclohexadec-15-yl]hexanamide Formula: C50H86N26O20 MolecularWeight: 1371.38004

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Descriptors Computed from Structure

Canonical SMILES:

C1C(NC(=NC1O)N)C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(CCCN)N.C1C(NC(=NC1O)N)C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(CCCN)N

Isomeric SMILES

C1C(N=C(NC1C2NC(=O)/C(=C/NC(=O)N)/NC(=O)C(NC(=O)C(NC(=O)C(CNC2=O)NC(=O)CC(N)CCCN)CO)CO)N)O.C1C(N=C(NC1C2NC(=O)/C(=C/NC(=O)N)/NC(=O)C(NC(=O)C(NC(=O)C(CNC2=O)NC(=O)CC(N)CCCN)CO)CO)N)O

InChI

InChI=1S/2C25H43N13O10/c2*26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h2*7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b2*13-7-