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- ChemComp-5I5: 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDI... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5I5
NameName: 7-(5-deoxy-beta-D-ribofuranosyl)-5-iodo-7H-pyrrolo[2,3-D]pyrimidin-4-amine
Synonyms: 5'-DEOXY-5-IODOTUBERCIDIN;

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Chemical information

Composition
Formula: C11H13IN4O3 / Number of atoms: 32 / Formula weight: 376.15 / Formal charge: 0
Others

2i6a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5I5 / Model coordinates PDB-ID: 2I6A
History
Create componentOct 20, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Ic2c1c(ncnc1n(c2)C3OC(C(O)C3O)C)N
CACTVS 3.341C[CH]1O[CH]([CH](O)[CH]1O)n2cc(I)c3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC1C(C(C(O1)n2cc(c3c2ncnc3N)I)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c3c2ncnc3N)I)O)O

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InChI

InChI 1.03InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1

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InChIKey

InChI 1.03NTXUAWGNGBSCRS-TZQXKBMNSA-N

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SYSTEMATIC NAME

ACDLabs 10.047-(5-deoxy-beta-D-ribofuranosyl)-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.0(2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-2i6a:
Human Adenosine Kinase in Complex With 5'-Deoxy-5-Iodotubercidin

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