GD038640

Name:

(3r,9z)-17-[(2r,3s,4r,5r,6r)-5-amino-6-{[(1r,2r,3s,4r,6s)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydroxytetrahydro-2h-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8,15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate

Formula:

C36H62O23N11P3S

Smiles:

CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)N=CCSCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O)[C@H]2O)[C@H](N)[C@H](O)[C@@H]1O

Aglycone:

CNC(=O)CCSCC=NC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC.NC1CC(N)C(O)C(O)C1O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O

Sugarmoiety:

NC1C(O)OC(O)C(O)C1O.OC1OC(O)C(O)C1O

Other Identifiers

• BSJ

AD00009

Formula: C6H14O3N2

Smiles:

NC1CC(N)C(O)C(O)C1O

HBA:	5	RingCount:	1
HBD:	7	FractionCSP3:	1.0
AlogP:	-2.87	Num_rotatable_bonds:	0
MolWt:	162.19	Num_heavy_atoms:	11
TPSA:	112.73	NumAromaticRings:	0

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

AD24082

Formula: C16H31O11N3P2S

Smiles:

CNC(=O)CCSCC=NC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC

HBA:	14	RingCount:	0
HBD:	5	FractionCSP3:	0.75
AlogP:	0.23	Num_rotatable_bonds:	16
MolWt:	535.45	Num_heavy_atoms:	33
TPSA:	210.15	NumAromaticRings:	0