(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide (Q27457959)

CHEMBL450179 (English)

19 October 2016

chemical formula

C₂₈H₄₇N₁₅O₇

1 reference

CHEMBL450179 (English)

19 October 2016

canonical SMILES

C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)C(=O)NCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N)O)O

1 reference

CHEMBL450179 (English)

19 October 2016

isomeric SMILES

C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N)O)O

1 reference

CHEMBL450179 (English)

InChI=1S/C28H47N15O7/c29-21-17-23(39-12-38-21)43(13-40-17)26-19(46)18(45)20(50-26)25(49)35-9-3-1-2-8-16(44)41-15(7-5-11-37-28(33)34)24(48)42-14(22(30)47)6-4-10-36-27(31)32/h12-15,18-20,26,45-46H,1-11H2,(H2,30,47)(H,35,49)(H,41,44)(H,42,48)(H2,29,38,39)(H4,31,32,36)(H4,33,34,37)/t14-,15-,18+,19-,20+,26-/m1/s1

19 October 2016

Identifiers

InChI

1 reference

CHEMBL450179 (English)

KFJBBCJEBVHMMY-KRNUZZCISA-N

19 October 2016

InChIKey

1 reference

CHEMBL450179 (English)

19 October 2016

1 reference

(2S,3S,4R,5R)-N-(6-{[(2R)-1-{[(2R)-1-Amino-5-carbamimidamido-1-oxo-2-pentanyl]amino}-5-carbamimidamido-1-oxo-2-pentanyl]amino}-6-oxohexyl)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furancarb (English)

19 October 2016

2 references