GD038652

Name:

3-[[(~{z})-~{c}-[(2~{r},3~{r},4~{s},5~{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]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{n}-[(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]carbonimidoyl]amino]propanoic acid

Formula:

C47H63O19N11P2S

Smiles:

CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN=C(NCCC(=O)O)S[C@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)NC(=O)OCc1ccccc1

Aglycone:

CC(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCN=C(S)NCCC(=O)O)NC(=O)OCc1ccccc1.COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

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

Other Identifiers

• BV8

AD00050

Formula: C2H8O7P2

Smiles:

COP(=O)(O)OP(=O)(O)OC

HBA:	7	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	0.5	Num_rotatable_bonds:	4
MolWt:	206.03	Num_heavy_atoms:	11
TPSA:	102.29	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

AD24088

Formula: C32H42O6N6S

Smiles:

CC(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCN=C(S)NCCC(=O)O)NC(=O)OCc1ccccc1

HBA:	12	RingCount:	3
HBD:	6	FractionCSP3:	0.41
AlogP:	3.54	Num_rotatable_bonds:	17
MolWt:	638.79	Num_heavy_atoms:	45
TPSA:	174.01	NumAromaticRings:	3