Mrv0541 02171410582D          

 23 23  0  0  0  0            999 V2000
    1.4892   -1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -1.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6543   -1.4612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9179   -2.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -1.0487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2035   -2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -2.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -3.9360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -1.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -2.6986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -3.9361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -2.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -2.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -3.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831   -1.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -1.0487    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -1.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4 16  1  6  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <ID>
CHEBI:52402

> <NAME>
2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone

> <DEFINITION>
A 1-deoxy-D-ribitol-5-phosphate having a (5,6-diamino-4-oxopyrimidin-2-yl)amino group at the 1-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:52957

> <SYNONYM>
2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one; 2,5-Diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate; 2,5-diamino-6-(1-D-ribitylamino)-4(3H)-pyrimidinone 5'-phosphate

> <IUPAC_NAME>
1-deoxy-1-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-5-O-phosphono-D-ribitol; 1-[(5-amino-6-hydroxy-2-imino-2,3-dihydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphono-D-ribitol

> <FORMULA>
C9H18N5O8P; C9H18N5O8P

> <MASS>
355.24170

> <MONOISOTOPIC_MASS>
355.08930

> <CHARGE>
0

> <SMILES>
Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c(N)c(=O)[nH]1

> <INCHI>
InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1

> <INCHIKEY>
ACIVVGBVOVHFPQ-RPDRRWSUSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
6443990

> <KEGG_COMPOUND_ACCESSION>
C18910

> <PUBMED_CITATION>
16730025

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