GD038077

Name:

[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{r})-4-[[3-[2-[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]ethyldisulfanyl]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate

Formula:

C42H70O32N14P6S2

Smiles:

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

Aglycone:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O.O=P(O)(O)O

Sugarmoiety:

OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O

Other Identifiers

• 5NG

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

AD23847

Formula: C24H50O20N4P4S2

Smiles:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC

HBA:	24	RingCount:	0
HBD:	10	FractionCSP3:	0.83
AlogP:	0.15	Num_rotatable_bonds:	29
MolWt:	902.7	Num_heavy_atoms:	54
TPSA:	361.44	NumAromaticRings:	0