3D structure for 5-Nitroso-6-ribityl-amino-2,4(1H,3H)-pyrimidinedione (DB04128)

5288702
  -OEChem-01132009103D

34 34  0     1  0  0  0  0  0999 V2000
    2.3004    0.8069    1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -0.0985   -2.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -1.2019    1.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    0.0833    0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -1.7705    0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    2.7746    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -2.7532    0.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    0.1179   -0.8025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494    1.4714   -0.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    0.4982    0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -2.1512   -0.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -0.0260    0.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0900    0.7490   -0.9641 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9424   -0.5199    0.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6385    1.2420   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    0.6257    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    0.2326   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834   -0.9017   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788   -0.7079    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306    1.5293    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -0.9022    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    1.6317   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -1.2496   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    1.9440   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    1.7755   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957    1.1982   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058    1.3067    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216   -0.7097   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.2906    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    0.4201   -2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -1.4975    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065   -0.5030   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -2.6014    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    3.3880    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  2  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04128

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YMWIHKCBRFEJMH-RPDRRWSUSA-N/SDF?record_type=3d

> <SMILES>
[H]N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=C(N=O)C(=O)N([H])C(=O)N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O7/c14-2-4(16)6(17)3(15)1-10-7-5(13-20)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
YMWIHKCBRFEJMH-RPDRRWSUSA-N

> <FORMULA>
C9H14N4O7

> <MOLECULAR_WEIGHT>
290.2301

> <EXACT_MASS>
290.086248822

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06885445386595648

> <JCHEM_AVERAGE_POLARIZABILITY>
25.946067661324832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-nitroso-6-{[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-3.804457332666666

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.458024972735219

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.131119153402029

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741785782648344

> <JCHEM_POLAR_SURFACE_AREA>
180.57999999999998

> <JCHEM_REFRACTIVITY>
71.4054

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-Nitroso-6-ribityl-amino-2,4(1H,3H)-pyrimidinedione (DB04128)

Structure for 5-Nitroso-6-ribityl-amino-2,4(1H,3H)-pyrimidinedione (DB04128)