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

Systemtic Name: [6-[6-[(aminocarbonylamino)methylidene]-15-[(3-azaniumyl-6-azanyl-hexanoyl)amino]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclohexadec-3-yl]-4-oxidanyl-1,4,5,6-tetrahydropyrimidin-2-yl]azanium Openeye Name: [6-[15-[(6-amino-3-azaniumyl-hexanoyl)amino]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-6-(ureidomethylene)-1,4,7,10,13-pentazacyclohexadec-3-yl]-4-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl]ammonium CAS Name: [6-amino-1-[[3-(2-ammonio-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]amino]-1-oxohexan-3-yl]ammonium IUPAC Name: [6-[15-[(6-amino-3-azaniumylhexanoyl)amino]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-3-yl]-4-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl]azanium Traditional Name: [6-[15-[(6-amino-3-ammonio-hexanoyl)amino]-2,5,8,11,14-pentaketo-9,12-dimethylol-6-(ureidomethylene)-1,4,7,10,13-pentazacyclohexadec-3-yl]-4-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl]ammonium Formula: C25H45N13O10+2 MolecularWeight: 687.7059

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Descriptors Computed from Structure

Canonical SMILES:

C1C(NC(=NC1O)[NH3+])C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(CCCN)[NH3+]

Isomeric SMILES

C1C(NC(=NC1O)[NH3+])C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(CCCN)[NH3+]

InChI

InChI=1S/C25H43N13O10/c26-3-1-2-10(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/h7,10-12,14-15,17-18,39-40,42H,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)/p+2