GD039773

Name:

[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3r)-4-({3-[(2-{[(1s)-1-{[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-{[(r)-hydroxy{[(r)-hydroxy{[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)oxolan-2-yl]methoxy}phosphoryl]oxy}phosphoryl]oxy}-2-methyloxan-3-yl]amino}ethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)

Formula:

C39H65O30N10P5S

Smiles:

Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@@H](N[C@H](C)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4OP(=O)(O)O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O

Aglycone:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(C)N.Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C1O

Other Identifiers

• NH9

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

AD16349

Formula: C10H16O11N2P2

Smiles:

Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O

HBA:	13	RingCount:	2
HBD:	5	FractionCSP3:	0.6
AlogP:	-1.28	Num_rotatable_bonds:	6
MolWt:	402.19	Num_heavy_atoms:	25
TPSA:	197.61	NumAromaticRings:	1

AD24392

Formula: C14H31O10N3P2S

Smiles:

COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(C)N

HBA:	13	RingCount:	0
HBD:	7	FractionCSP3:	0.86
AlogP:	-0.09	Num_rotatable_bonds:	15
MolWt:	495.43	Num_heavy_atoms:	30
TPSA:	206.74	NumAromaticRings:	0