649
  Mrv0541 02231214522D          

 16 17  0  0  1  0            999 V2000
    3.7465   -0.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4916   -1.3673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  7  5  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 10  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4772

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

> <INCHI_KEY>
XNKLLVCARDGLGL-JGVFFNPUSA-N

> <FORMULA>
C10H12N2O4

> <MOLECULAR_WEIGHT>
224.2133

> <EXACT_MASS>
224.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.325260481985904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.23180609499999943

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.631812414933773

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.952852989475087

> <JCHEM_PKA_STRONGEST_BASIC>
-2.960262458534433

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
55.3163

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stavudine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4772

> <NAME>
Stavudine

> <CAS>
3056-17-5

> <SYNONYMS>
1-(2,3-Dideoxy-beta-D-glycero-pent-2-enofuranosyl)thymine; 2',3'-Didehydro-3'-deoxythimidine; 3'-Deoxy-2'-thymidinene; Actastav; Ai Fu Ding; Avostav; d4T; Estavudina; Estavudox; Exvihr; Flamistav; Landstav; Lion; Mai Si Ting; S.T.V.; Sanilvudine; Sazi; Stadine; Stag; Stamar; Stavex; Stavir; Stavubergen; Stavudin; Stavudinum; STV; Zerit; Zerit XR

> <TYPES>
Organic Compound; Ether; Amide; Drug; Antimetabolite; Metabolite; Anti-HIV Agent; Synthetic Compound; Reverse Transcriptase Inhibitor

$$$$