GD038619

Name:

4-[(2~{r},3~{a}~{r},5~{r},6~{r},6~{a}~{r})-5-[[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{s})-6-[[(2~{s})-3-(1~{h}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]butanoic acid

Formula:

C48H64O19N10P2S

Smiles:

CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN[C@@]1(CCCC(=O)O)O[C@H]2[C@@H](O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H]2O)S1)NC(=O)OCc1ccccc1

Aglycone:

COP(=O)(O)OP(=O)(O)OCC1OC2SC(CCCC(=O)O)(NCCCCC(NC(=O)OCc3ccccc3)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(C)C)OC2C1O.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

OC1OC(O)C(O)C1O

Other Identifiers

• BJW

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

AD24072

Formula: C39H55O16N5P2S

Smiles:

COP(=O)(O)OP(=O)(O)OCC1OC2SC(CCCC(=O)O)(NCCCCC(NC(=O)OCc3ccccc3)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(C)C)OC2C1O

HBA:	21	RingCount:	5
HBD:	9	FractionCSP3:	0.54
AlogP:	3.78	Num_rotatable_bonds:	25
MolWt:	943.9	Num_heavy_atoms:	63
TPSA:	302.63	NumAromaticRings:	3