Mrv1572004251601592D          

 32 32  0  0  0  0            999 V2000
    0.0992   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -7.0264    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5372   -6.4967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0321   -5.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -3.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -5.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -5.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -6.2418    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -3.4463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -4.8441    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -7.8110    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.3218   -6.7516    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 24  2  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  2  0  0  0  0
 28 26  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  2  0  0  0  0
 29 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  2  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
M  CHG  4  17  -1  18  -1  31   1  32   1
M  END
> <DATABASE_ID>
CHEM005898

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].NC1=C2N=CN(C3CC(O)C(COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)O3)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19;;/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19);;/q;2*+1/p-2

> <INCHI_KEY>
JEKDCIBJADJZSK-UHFFFAOYSA-L

> <FORMULA>
C10H14N5Na2O12P3

> <MOLECULAR_WEIGHT>
535.146

> <EXACT_MASS>
534.96472046

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.75868229122039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 5-(6-amino-9H-purin-9-yl)-2-({[hydroxy({[hydroxy(phosphonatooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-5.097662384807011

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5300440892233294

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952459631801473

> <JCHEM_PKA_STRONGEST_BASIC>
5.007928741595203

> <JCHEM_POLAR_SURFACE_AREA>
264.55999999999995

> <JCHEM_REFRACTIVITY>
92.06019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 5-(6-aminopurin-9-yl)-2-({[hydroxy([hydroxy(phosphonatooxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
GUAR, GUM (CYAMOPSIS TETRAGONOLOBUS (L.))

> <CAS>
9000-30-0

> <SYNONYMS>
Guar gum

$$$$