GD038850

Name:

5'-({[(2r,3r)-3-amino-2-{[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine

Formula:

C27H48O12N9PS2

Smiles:

CC(C)[C@@H](N)[C@H](CS(=O)(=O)NC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)O

Aglycone:

CNS(=O)(=O)CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)C(N)C(C)C.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

OC1OC(O)C(O)C1O

Other Identifiers

• DG9

AD00058

Formula: C5H4N5

Smiles:

Nc1ncnc2c1N=C[N]2

HBA:	5	RingCount:	2
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.03	Num_rotatable_bonds:	0
MolWt:	134.12	Num_heavy_atoms:	10
TPSA:	78.26	NumAromaticRings:	1

AD24161

Formula: C18H39O9N4PS2

Smiles:

CNS(=O)(=O)CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)C(N)C(C)C

HBA:	13	RingCount:	0
HBD:	8	FractionCSP3:	0.89
AlogP:	-1.26	Num_rotatable_bonds:	17
MolWt:	550.64	Num_heavy_atoms:	34
TPSA:	217.38	NumAromaticRings:	0