GD040319

Name:

[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-[5-(1,3-dithiolan-2-yl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate

Formula:

C30H39O15N9P2S2

Smiles:

Cc1cc2c(cc1C)N(C1SCCS1)c1c([nH]c(=O)[nH]c1=O)N2C[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)N(C1SCCS1)c1c([nH]c(=O)[nH]c1=O)N2C.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

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

Other Identifiers

• UJJ

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

AD24723

Formula: C16H18O2N4S2

Smiles:

Cc1cc2c(cc1C)N(C1SCCS1)c1c([nH]c(=O)[nH]c1=O)N2C

HBA:	6	RingCount:	4
HBD:	2	FractionCSP3:	0.38
AlogP:	2.66	Num_rotatable_bonds:	1
MolWt:	362.48	Num_heavy_atoms:	24
TPSA:	72.2	NumAromaticRings:	2