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0TL : Summary
Code
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0TL
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One-letter code
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X
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Molecule name
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[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
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Systematic names
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Formula
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C11 H16 N5 O8 P
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Formal charge
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0
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Molecular weight
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377.247 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C]3(CO)O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(cn2)C3(C(C(C(O3)COP(=O)(O)O)O)O)CO)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@]3(CO)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(cn2)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)CO)N |
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IUPAC InChI | InChI=1S/C11H16N5O8P/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-17)8(19)7(18)5(24-11)1-23-25(20,21)22/h3-5,7-8,17-19H,1-2H2,(H2,12,13,14)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1 |
IUPAC InChI key | PUGLBCLMBSWMMC-IOSLPCCCSA-N |
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wwPDB Information |
Atom count
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41 (25 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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HETAIN
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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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2021-06-14
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Last modified at
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2022-09-23
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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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