Mrv1909 03022018062D          

 30 32  0  0  0  0            999 V2000
    1.4713    0.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0545    1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.6288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6707   -0.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8811   -0.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5147    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683    0.3718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   -0.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    0.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    0.8496    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3869    0.4369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.8496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8160    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    0.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -0.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    1.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    1.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -0.2572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1014    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -0.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  1  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
  7 14  1  0  0  0  0
  1 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 22  1  6  0  0  0
  4 23  1  6  0  0  0
  3 24  1  6  0  0  0
 24 25  3  0  0  0  0
 11 26  1  0  0  0  0
 17 27  2  0  0  0  0
 17 28  1  1  0  0  0
 19 29  1  6  0  0  0
 20 30  2  0  0  0  0
M  CHG  2  21  -1  28  -1
M  END
> <DATABASE_ID>
DBMET03035

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](N[P@]([O-])(=O)OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N6O8P/c1-7(14(24)25)20-30(26,27)28-4-9-11(22)12(23)15(5-16,29-9)10-3-2-8-13(17)18-6-19-21(8)10/h2-3,6-7,9,11-12,22-23H,4H2,1H3,(H,24,25)(H2,17,18,19)(H2,20,26,27)/p-2/t7-,9+,11+,12+,15-/m0/s1

> <INCHI_KEY>
IYHPTSNEWCZBDF-NIFWRESRSA-L

> <FORMULA>
C15H17N6O8P

> <MOLECULAR_WEIGHT>
440.31

> <EXACT_MASS>
440.085645689

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7890759110867636

> <JCHEM_AVERAGE_POLARIZABILITY>
38.590855197179735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[({[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(oxido)phosphoryl)amino]propanoate

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-2.48386562453777

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2708545232626123

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3846889388368346

> <JCHEM_PKA_STRONGEST_BASIC>
0.6398373987017199

> <JCHEM_POLAR_SURFACE_AREA>
231.21

> <JCHEM_REFRACTIVITY>
119.54889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy(oxido)phosphoryl}amino)propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03035

> <NAME>
Remdesivir Alanine Metabolite (Ala-Met; GS-704277)

$$$$