2-c-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-5-O-phosphono-D-xylitol (Q27465790)

2-C-{3-[(4-Amino-2-Methylpyrimidin-5-Yl)methyl]-5-(2-{[(R)-Hydroxy(Phosphonooxy)phosphoryl]oxy}ethyl)-4-Methyl-1,3-Thiazol-3-Ium-2-Yl}-5-O-Phosphono-D-Xylitol (English)

19 October 2016

chemical formula

C₁₇H₃₀N₄O₁₅P₃S⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CO)(C(C(COP(=O)(O)O)O)O)O)CCOP(=O)(O)OP(=O)(O)O

1 reference

2-C-{3-[(4-Amino-2-Methylpyrimidin-5-Yl)methyl]-5-(2-{[(R)-Hydroxy(Phosphonooxy)phosphoryl]oxy}ethyl)-4-Methyl-1,3-Thiazol-3-Ium-2-Yl}-5-O-Phosphono-D-Xylitol (English)

19 October 2016

isomeric SMILES

CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)[C@](CO)([C@H]([C@@H](COP(=O)(O)O)O)O)O)CCOP(=O)(O)OP(=O)(O)O

1 reference

2-C-{3-[(4-Amino-2-Methylpyrimidin-5-Yl)methyl]-5-(2-{[(R)-Hydroxy(Phosphonooxy)phosphoryl]oxy}ethyl)-4-Methyl-1,3-Thiazol-3-Ium-2-Yl}-5-O-Phosphono-D-Xylitol (English)

InChI=1S/C17H29N4O15P3S/c1-9-13(3-4-34-39(32,33)36-38(29,30)31)40-16(21(9)6-11-5-19-10(2)20-15(11)18)17(25,8-22)14(24)12(23)7-35-37(26,27)28/h5,12,14,22-25H,3-4,6-8H2,1-2H3,(H6-,18,19,20,26,27,28,29,30,31,32,33)/p+1/t12-,14+,17+/m1/s1

19 October 2016

Identifiers

InChI

1 reference

2-C-{3-[(4-Amino-2-Methylpyrimidin-5-Yl)methyl]-5-(2-{[(R)-Hydroxy(Phosphonooxy)phosphoryl]oxy}ethyl)-4-Methyl-1,3-Thiazol-3-Ium-2-Yl}-5-O-Phosphono-D-Xylitol (English)

CRLXIEJPMQNLRP-IFIJOSMWSA-O

19 October 2016

InChIKey

1 reference

2-C-{3-[(4-Amino-2-Methylpyrimidin-5-Yl)methyl]-5-(2-{[(R)-Hydroxy(Phosphonooxy)phosphoryl]oxy}ethyl)-4-Methyl-1,3-Thiazol-3-Ium-2-Yl}-5-O-Phosphono-D-Xylitol (English)

19 October 2016

2 references

2-C-{3-[(4-Amino-2-Methylpyrimidin-5-Yl)methyl]-5-(2-{[(R)-Hydroxy(Phosphonooxy)phosphoryl]oxy}ethyl)-4-Methyl-1,3-Thiazol-3-Ium-2-Yl}-5-O-Phosphono-D-Xylitol (English)