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2DI : Summary
Code
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2DI
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One-letter code
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X
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Molecule name
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9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-DIHYDRO-6H-PURIN-6-ONE
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Synonyms
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2',3'-DIDEOXYINOSINE
Didanosine
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Systematic names
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Formula
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C10 H12 N4 O3
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Formal charge
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0
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Molecular weight
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236.227 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1c2ncn(c2N=CN1)C3OC(CC3)CO |
SMILES
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CACTVS |
3.370 |
OC[CH]1CC[CH](O1)n2cnc3C(=O)NC=Nc23 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1nc2c(n1C3CCC(O3)CO)N=CNC2=O |
Canonical SMILES
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CACTVS |
3.370 |
OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)NC=Nc23 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1nc2c(n1[C@H]3CC[C@H](O3)CO)N=CNC2=O |
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IUPAC InChI | InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 |
IUPAC InChI key | BXZVVICBKDXVGW-NKWVEPMBSA-N |
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wwPDB Information |
Atom count
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29 (17 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAD
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2003-11-11
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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