GD039758

Name:

[[(2~{r},3~{s},4~{r},5~{r})-5-[4-[(1~{s},3~{a}~{s},3~{b}~{s},5~{a}~{r},8~{s},9~{a}~{r},9~{b}~{s},11~{a}~{s})-1-(~{tert}-butylcarbamoyl)-9~{a},11~{a}-dimethyl-7-oxidanylidene-1,2,3,3~{a},3~{b},4,5,5~{a},6,8,9,9~{b},10,11-tetradecahydroindeno[5,4-f]quinolin-8-yl]-3-aminocarbonyl-4~{h}-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

Formula:

C44H66O19N9P3

Smiles:

CC(C)(C)NC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4NC(=O)[C@H](C5C=CN([C@H]6O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]7O[C@H](n8cnc9c(N)ncnc98)[C@H](OP(=O)(O)O)[C@@H]7O)[C@H](O)[C@@H]6O)C=C5C(N)=O)C[C@@]4(C)[C@@H]3CC[C@@]12C

Aglycone:

CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C(C5C=CNC=C5C(N)=O)CC4(C)C3CCC12C.COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O

Sugarmoiety:

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

Other Identifiers

• NDX

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

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

AD24528

Formula: C29H44O3N4

Smiles:

CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C(C5C=CNC=C5C(N)=O)CC4(C)C3CCC12C

HBA:	7	RingCount:	5
HBD:	5	FractionCSP3:	0.76
AlogP:	3.37	Num_rotatable_bonds:	3
MolWt:	496.7	Num_heavy_atoms:	36
TPSA:	113.32	NumAromaticRings:	0