GD038182

Name:

~{s}-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 5-[(2~{r},3~{r},5~{r},6~{s})-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxypentanethioate

Formula:

C32H54O21N7P3S

Smiles:

C[C@H]1O[C@H](OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@@H]1O

Aglycone:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCO.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O

Sugarmoiety:

CC1OC(O)C(O)CC1O.OC1OC(O)C(O)C1O

Other Identifiers

• 6QA

AD00019

Formula: H3O4P

Smiles:

O=P(O)(O)O

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.93	Num_rotatable_bonds:	0
MolWt:	97.99	Num_heavy_atoms:	5
TPSA:	77.76	NumAromaticRings:	0

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

AD23889

Formula: C17H34O12N2P2S

Smiles:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCO

HBA:	14	RingCount:	0
HBD:	6	FractionCSP3:	0.82
AlogP:	0.3	Num_rotatable_bonds:	18
MolWt:	552.48	Num_heavy_atoms:	34
TPSA:	218.02	NumAromaticRings:	0