GD038819

Name:

[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-[(1r,3s,3as,7as)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate

Formula:

C37H48O15N10P2

Smiles:

Cc1cc2c(cc1C)N1[C@](C)(N)CC(c3ccccc3)[C@]13C(=O)NC(=O)N[C@H]3N2C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Aglycone:

COP(=O)(O)O[PH](=O)O.Cc1cc2c(cc1C)N1C(C)(N)CC(c3ccccc3)C13C(=O)NC(=O)NC3N2C.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

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

Other Identifiers

• D51

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

AD24150

Formula: C23H27O2N5

Smiles:

Cc1cc2c(cc1C)N1C(C)(N)CC(c3ccccc3)C13C(=O)NC(=O)NC3N2C

HBA:	7	RingCount:	5
HBD:	4	FractionCSP3:	0.39
AlogP:	2.33	Num_rotatable_bonds:	1
MolWt:	405.5	Num_heavy_atoms:	30
TPSA:	90.7	NumAromaticRings:	2