Mrv0541 02241221532D
27 29 0 0 0 0 999 V2000
2.2694 3.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7809 3.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 3.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7809 2.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 1.6908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 1.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 2.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4061 2.4215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0542 1.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4588 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 0.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2965 -0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 -0.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 -1.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2001 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2001 -2.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 -2.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 -2.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 -1.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9399 -2.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6555 -2.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 -3.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 -2.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 -1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 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 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021670
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(COC1OC(CO)C(O)C(O)C1O)=C/CNC1=NC=NC2=C1N=CN2
> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+
> <INCHI_KEY>
UUPDCCPAOMDMPT-KRXBUXKQSA-N
> <FORMULA>
C16H23N5O6
> <MOLECULAR_WEIGHT>
381.3837
> <EXACT_MASS>
381.164833493
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
39.07402943182676
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-[(9H-purin-6-yl)amino]but-2-en-1-yl]oxy}oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.56
> <JCHEM_LOGP>
-1.9196693613333338
> <ALOGPS_LOGS>
-2.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.212285687764876
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.866013009687073
> <JCHEM_PKA_STRONGEST_BASIC>
5.058987478597806
> <JCHEM_POLAR_SURFACE_AREA>
165.87
> <JCHEM_REFRACTIVITY>
95.39889999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.69e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021670
> <GENERIC_NAME>
(E)-Zeatin glucoside
$$$$