Mrv1652311301722122D          

 29 31  0  0  0  0            999 V2000
 2498.9214 2501.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2064 2502.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4916 2501.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.4916 2500.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7769 2500.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0580 2500.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7769 2499.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7769 2502.0583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2496.0621 2501.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7769 2502.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2064 2502.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2049 2500.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2049 2499.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9201 2499.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9199 2500.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9052 2499.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4202 2500.6623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6356 2500.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6356 2499.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4202 2499.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6751 2498.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.1902 2497.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.6751 2497.2080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4597 2497.4629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4597 2498.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1272 2496.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3651 2497.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4202 2496.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8809 2497.3136    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
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  3  4  1  1  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
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 15 12  1  0  0  0  0
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 24 26  1  6  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 26 29  1  0  0  0  0
 18 15  2  0  0  0  0
 14 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034741

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H](O)[C@H](NC(N)=O)C(=O)NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N7O7/c1-5(24)7(20-15(16)28)13(27)21-11-8-12(18-3-17-11)22(4-19-8)14-10(26)9(25)6(2-23)29-14/h3-7,9-10,14,23-26H,2H2,1H3,(H3,16,20,28)(H,17,18,21,27)/t5-,6-,7+,9-,10-,14-/m1/s1

> <INCHI_KEY>
GYCVHQYQICRFAX-CKTDUXNWSA-N

> <FORMULA>
C15H21N7O7

> <MOLECULAR_WEIGHT>
411.375

> <EXACT_MASS>
411.150246044

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91615334641898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-(carbamoylamino)-N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-3-hydroxybutanamide

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.524727023333333

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42014870929313

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.62549823173877

> <JCHEM_PKA_STRONGEST_BASIC>
0.3886783328957404

> <JCHEM_POLAR_SURFACE_AREA>
217.96999999999997

> <JCHEM_REFRACTIVITY>
95.29479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-(carbamoylamino)-N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}-3-hydroxybutanamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N6-Carbamoyl-L-threonyladenosine

$$$$