GD037839

Name:

benzoyl-oxydephosphocoenzyme a

Formula:

C28H39O15N7P2

Smiles:

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](c2nc3c(N)ncnc3[nH]2)[C@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCOC(=O)c1ccccc1

Aglycone:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCOC(=O)c1ccccc1.Nc1ncnc2[nH]cnc12

Sugarmoiety:

OC1OC(O)C(O)C1O

Other Identifiers

• 31B

AD23753

Formula: C19H30O12N2P2

Smiles:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCOC(=O)c1ccccc1

HBA:	14	RingCount:	1
HBD:	5	FractionCSP3:	0.53
AlogP:	0.73	Num_rotatable_bonds:	15
MolWt:	540.4	Num_heavy_atoms:	35
TPSA:	207.02	NumAromaticRings:	1

AD23754

Formula: C5H5N5

Smiles:

Nc1ncnc2[nH]cnc12

HBA:	5	RingCount:	2
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.06	Num_rotatable_bonds:	0
MolWt:	135.13	Num_heavy_atoms:	10
TPSA:	80.48	NumAromaticRings:	2