GD038197

Name:

fad-mdl72527 adduct

Formula:

C39H53O15N11P2

Smiles:

C=C=CCNCCCCN=CC=C(C)N1c2cc(C)c(C)cc2N(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c2[nH]c(=O)[nH]c(=O)c21

Aglycone:

C=C=CCNCCCCN=CC=C(C)N1c2cc(C)c(C)cc2N(C)c2[nH]c(=O)[nH]c(=O)c21.COP(=O)(O)O[PH](=O)O.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

OC(O)C(O)C(O)O.OOCC1OC(O)C(O)C1O

Other Identifiers

• 6YU

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

AD02733

Formula: CH6O6P2

Smiles:

COP(=O)(O)O[PH](=O)O

HBA:	6	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	0.13	Num_rotatable_bonds:	3
MolWt:	176.0	Num_heavy_atoms:	9
TPSA:	93.06	NumAromaticRings:	0

AD23898

Formula: C25H32O2N6

Smiles:

C=C=CCNCCCCN=CC=C(C)N1c2cc(C)c(C)cc2N(C)c2[nH]c(=O)[nH]c(=O)c21

HBA:	8	RingCount:	3
HBD:	3	FractionCSP3:	0.36
AlogP:	3.58	Num_rotatable_bonds:	9
MolWt:	448.57	Num_heavy_atoms:	33
TPSA:	96.59	NumAromaticRings:	2