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5JO : Summary

Code

5JO

One-letter code

X

Molecule name

2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.9.2 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-prop-2-ynoxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C13 H16 N5 O7 P

Formal charge

0

Molecular weight

385.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(CC1C(O)C(OCC#C)C(O1)n2c3c(nc2)c(N)ncn3)P(O)(O)=O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3OCC#C
SMILES OpenEye OEToolkits 1.9.2 C#CCOC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3OCC#C
Canonical SMILES OpenEye OEToolkits 1.9.2 C#CCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)O)O

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
5JO

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned