GD040245

Name:

(2r,3r,4r,5r)-5-(2-amino-6-oxo-3,6-dihydro-9h-purin-9-yl)-2-({[(s)-({(3r,4r)-4-({[(s)-{[(2r,3r,4r,5r)-5-(2-amino-6-oxo-6,8-dihydro-9h-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidin-3-yl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-methoxytetrahydrofuran-3-yl 3-hydroxypropyl hydrogen (s)-phosphate

Formula:

C37H52O20N15P3

Smiles:

CO[C@H]1[C@H](O[P@@](=O)(O)OC[C@@H]2CN(Cc3c[nH]c4c(N)ncnc34)C[C@H]2O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](OC)[C@H]2O[P@](=O)(O)OCCCO)[C@@H](CO)O[C@H]1N1CN=C2C(=O)N=C(N)N=C21

Aglycone:

COP(=O)(O)OC1CN(Cc2c[nH]c3c(N)ncnc23)CC1COP(=O)(O)O.NC1=NC(=O)C2=NCNC2=N1.Nc1nc(=O)c2c([nH]1)[N]C=N2.O=P(O)(O)OCCCO

Sugarmoiety:

COC1C(O)OC(CO)C1O.COC1C(O)OC(O)C1O

Other Identifiers

• TXN

AD01192

Formula: C5H4ON5

Smiles:

Nc1nc(=O)c2c([nH]1)[N]C=N2

HBA:	6	RingCount:	2
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.74	Num_rotatable_bonds:	0
MolWt:	150.12	Num_heavy_atoms:	11
TPSA:	98.23	NumAromaticRings:	1

AD05278

Formula: C3H9O5P

Smiles:

O=P(O)(O)OCCCO

HBA:	5	RingCount:	0
HBD:	3	FractionCSP3:	1.0
AlogP:	-0.52	Num_rotatable_bonds:	4
MolWt:	156.07	Num_heavy_atoms:	9
TPSA:	86.99	NumAromaticRings:	0

AD20038

Formula: C13H21O8N5P2

Smiles:

COP(=O)(O)OC1CN(Cc2c[nH]c3c(N)ncnc23)CC1COP(=O)(O)O

HBA:	13	RingCount:	3
HBD:	6	FractionCSP3:	0.54
AlogP:	0.21	Num_rotatable_bonds:	8
MolWt:	437.29	Num_heavy_atoms:	28
TPSA:	193.35	NumAromaticRings:	2

AD24704

Formula: C5H5ON5

Smiles:

NC1=NC(=O)C2=NCNC2=N1

HBA:	6	RingCount:	2
HBD:	3	FractionCSP3:	0.2
AlogP:	-1.76	Num_rotatable_bonds:	0
MolWt:	151.13	Num_heavy_atoms:	11
TPSA:	92.2	NumAromaticRings:	0