Structure #1
  Mrv0541 02241206192D          

 22 23  0  0  0  0            999 V2000
    0.3590    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    3.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    4.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    0.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    1.3830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2753    8.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    7.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578    6.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    6.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    4.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096    7.4169    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  1  16  -1
M  END
> <DATABASE_ID>
M2MDB000337

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=C(N=CN1C1OC(COP(O)(O)=O)C(O)C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-1

> <INCHI_KEY>
XFVULMDJZXYMSG-UHFFFAOYSA-M

> <FORMULA>
C9H13N3O9P

> <MOLECULAR_WEIGHT>
338.188

> <EXACT_MASS>
338.038940541

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.185732255134912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazole-4-carboxylate

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-3.7563503268257366

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1373887401866027

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1680692696318031

> <JCHEM_PKA_STRONGEST_BASIC>
7.112677928171021

> <JCHEM_POLAR_SURFACE_AREA>
200.41999999999996

> <JCHEM_REFRACTIVITY>
78.15700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01317

> <GENERIC_NAME>
N5-Carboxyaminoimidazole ribonucleotide

$$$$