GD037973

Name:

[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{s})-5-[5-[(~{e})-4-carbamimidamidobut-2-enoyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{h}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

Formula:

C32H42O16N12P2

Smiles:

Cc1cc2c(cc1C)N(C(=O)C=CCNC(=N)N)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(C(=O)C=CCNC(=N)N)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

• 4R2

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

AD23808

Formula: C18H21O3N7

Smiles:

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

HBA:	10	RingCount:	3
HBD:	6	FractionCSP3:	0.22
AlogP:	0.47	Num_rotatable_bonds:	3
MolWt:	383.41	Num_heavy_atoms:	28
TPSA:	151.17	NumAromaticRings:	2