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5JO : Summary
Code
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5JO
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One-letter code
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X
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Molecule name
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2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate)
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Systematic names
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Formula
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C13 H16 N5 O7 P
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Formal charge
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0
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Molecular weight
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385.269 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O(CC1C(O)C(OCC#C)C(O1)n2c3c(nc2)c(N)ncn3)P(O)(O)=O |
SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3OCC#C |
SMILES
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OpenEye OEToolkits |
1.9.2 |
C#CCOC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3OCC#C |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
C#CCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)O)O |
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IUPAC InChI | InChI=1S/C13H16N5O7P/c1-2-3-23-10-9(19)7(4-24-26(20,21)22)25-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19H,3-4H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1 |
IUPAC InChI key | ODQWOSMBGNICLO-QYVSTXNMSA-N |
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wwPDB Information |
Atom count
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42 (26 without Hydrogen)
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Polymer type
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Ribonucleotide
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Type description
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RNA LINKING
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Type code
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ATOMN
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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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2015-10-02
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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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