(Q27216035)

SCHEMBL12648395 (English)

11 October 2016

chemical formula

C₂₃H₂₉N₇O₆

1 reference

SCHEMBL12648395 (English)

11 October 2016

canonical SMILES

CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)O)O)O

1 reference

SCHEMBL12648395 (English)

11 October 2016

isomeric SMILES

CCNC(=O)[C@@H]1C(C([C@@H](O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)O)O)O

1 reference

SCHEMBL12648395 (English)

InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16?,17?,18-,22+/m0/s1

11 October 2016

Identifiers

InChI

1 reference

SCHEMBL12648395 (English)

PAOANWZGLPPROA-PNXXNBOHSA-N

11 October 2016

InChIKey

2 references

SCHEMBL12648395 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

2 references

SCHEMBL12648395 (English)

matched by identifier from

11 October 2016

InChIKey

PAOANWZGLPPROA-PNXXNBOHSA-N

ChEBI ID

125418

mapping relation type

2 references

3-[4-[2-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-2-oxolanyl]-2-purinyl]amino]ethyl]phenyl]propanoic acid (English)