GD038350

Name:

[(4~{s})-3-aminocarbonyl-1-[(2~{r},3~{r},4~{s},5~{r})-5-[[[[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]piperidin-4-yl]-tris(3-hydroxy-3-oxopropyl)phosphanium

Formula:

C30H48O23N7P4

Smiles:

NC(=O)C1CN([C@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](OP(=O)(O)O)[C@H]3O)[C@@H](O)[C@H]2O)CC[C@H]1[P+](CCC(=O)O)(CCC(=O)O)CCC(=O)O

Aglycone:

COP(=O)(O)OP(=O)(O)OC.NC(=O)C1CNCCC1[P+](CCC(=O)O)(CCC(=O)O)CCC(=O)O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O

Sugarmoiety:

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

Other Identifiers

• 9G1

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

AD23979

Formula: C15H26O7N2P

Smiles:

NC(=O)C1CNCCC1[P+](CCC(=O)O)(CCC(=O)O)CCC(=O)O

HBA:	9	RingCount:	1
HBD:	6	FractionCSP3:	0.73
AlogP:	-0.11	Num_rotatable_bonds:	11
MolWt:	377.35	Num_heavy_atoms:	25
TPSA:	167.02	NumAromaticRings:	0