GD130619

Name:

2-{[({[1-({3-[(2-{[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl)amino]propyl}carbamoyl)-2-{[11-(N-hydroxycarbamimidamido)undecanoyl]oxy}-3-methylbutyl]carbamoyl}(2-imino-1,3-diazinan-4-yl)methyl)carbamoyl]amino}-3-methylbutanoic acid

Formula:

C50H86O19N14

Smiles:

COC1C(OC(C(NCCCN=C(O)C(N=C(O)C(NC(O)=NC(C(=O)O)C(C)C)C2CCNC(=N)N2)C(OC(=O)CCCCCCCCCCN(O)C(=N)N)C(C)C)C(=O)O)C2OC(n3ccc(O)nc3=O)C(O)C2O)OC(CN)C1O

Aglycone:

CC(C)C(N=C(O)NC(C(O)=NC(C(O)=NCCCNC(CO)C(=O)O)C(OC(=O)CCCCCCCCCCN(O)C(=N)N)C(C)C)C1CCNC(=N)N1)C(=O)O.O=c1nc(O)cc[nH]1

Sugarmoiety:

COC1C(OOC2OC(O)C(O)C2O)OC(CN)C1O

Other Identifiers

• CNP0218276

AD15478

Formula: C4H4O2N2

Smiles:

O=c1nc(O)cc[nH]1

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.52	Num_rotatable_bonds:	0
MolWt:	112.09	Num_heavy_atoms:	8
TPSA:	65.98	NumAromaticRings:	1

AD52932

Formula: C36H67O11N11

Smiles:

CC(C)C(N=C(O)NC(C(O)=NC(C(O)=NCCCNC(CO)C(=O)O)C(OC(=O)CCCCCCCCCCN(O)C(=N)N)C(C)C)C1CCNC(=N)N1)C(=O)O

HBA:	22	RingCount:	1
HBD:	15	FractionCSP3:	0.78
AlogP:	1.22	Num_rotatable_bonds:	29
MolWt:	830.0	Num_heavy_atoms:	58
TPSA:	364.21	NumAromaticRings:	0