(2S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]-9-purinyl]-3,4-dihydroxy-N-methyl-2-oxolanecarboxamide (Q27216057)

SCHEMBL15150531 (English)

11 October 2016

chemical formula

C₁₈H₁₈ClIN₆O₄

1 reference

SCHEMBL15150531 (English)

11 October 2016

canonical SMILES

CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3NCC4=CC(=CC=C4)I)Cl)O)O

1 reference

SCHEMBL15150531 (English)

11 October 2016

isomeric SMILES

CNC(=O)[C@@H]1C([C@@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3NCC4=CC(=CC=C4)I)Cl)O)O

1 reference

SCHEMBL15150531 (English)

InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11?,12-,13-,17+/m0/s1

11 October 2016

Identifiers

InChI

1 reference

SCHEMBL15150531 (English)

IPSYPUKKXMNCNQ-WLRYYPKHSA-N

11 October 2016

InChIKey

2 references

SCHEMBL15150531 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(2S,3S,4R,5R)-5-{2-Chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxy-N-methyltetrahydro-2-furancarboxamide (English)

11 October 2016

2 references

SCHEMBL15150531 (English)

matched by identifier from

11 October 2016

InChIKey

IPSYPUKKXMNCNQ-WLRYYPKHSA-N

ChEBI ID

125441

mapping relation type

2 references

(2S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]-9-purinyl]-3,4-dihydroxy-N-methyl-2-oxolanecarboxamide (English)