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ME6 : Summary

Code

ME6

One-letter code

C

Molecule name

[(2R,3S,5R)-5-(4-azanyl-3-methyl-2-oxo-pyrimidin-3-ium-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [(2R,3S,5R)-5-(4-azanyl-3-methyl-2-oxo-pyrimidin-3-ium-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H17 N3 O7 P

Formal charge

1

Molecular weight

322.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 C[N+]1=C(N)C=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C1=O
SMILES OpenEye OEToolkits 1.6.1 C[N+]1=C(C=CN(C1=O)C2CC(C(O2)COP(=O)(O)O)O)N
Canonical SMILES CACTVS 3.352 C[N+]1=C(N)C=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C1=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C[N+]1=C(C=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)N

IUPAC InChI

InChI=1S/C10H16N3O7P/c1-12-8(11)2-3-13(10(12)15)9-4-6(14)7(20-9)5-19-21(16,17)18/h2-3,6-7,9,11,14H,4-5H2,1H3,(H2,16,17,18)/p+1/t6-,7+,9+/m0/s1

IUPAC InChI key

SXDBYGVVLMSJDZ-LKEWCRSYSA-O
ME6

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

DC

Defined at

2009-05-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned