Mrv0541 02231217422D          

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    0.9920   -5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04477

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1)C(=O)N[C@@H]1[C@@H](O)[C@H](CO)O[C@H]1N1C=NC2=C1N=CN=C2N[C@@H]1CCCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22+,23-,25+,29-/m1/s1

> <INCHI_KEY>
InChIKey=FDZQGEIYGFPMOB-USBJVFBQSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.00800248694169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
560.238332786

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H32N6O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-(6-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-9H-purin-9-yl)oxolan-3-yl]-3,5-dimethoxybenzamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.174802946666668

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
560.601

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.173352338110362

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.296225868490303

> <JCHEM_PKA_STRONGEST_BASIC>
4.827421434779511

> <JCHEM_POLAR_SURFACE_AREA>
152.88000000000002

> <JCHEM_REFRACTIVITY>
150.18159999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-{6-[(1R)-1,2,3,4-tetrahydronaphthalen-1-ylamino]purin-9-yl}oxolan-3-yl]-3,5-dimethoxybenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04477

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-1,2,3,4-Tetrahydronaphth-1-Yl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine

$$$$