Mrv0541 02231220562D
33 35 0 0 1 0 999 V2000
18.5560 -10.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5560 -11.4459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2705 -11.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9850 -11.4459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.9850 -10.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2705 -10.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0990 -9.4014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2785 -9.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9429 -10.0688 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
20.6995 -10.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1360 -10.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5229 -9.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8084 -10.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9799 -10.9078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8004 -10.9941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0547 -9.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3873 -10.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6336 -9.9146 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.0486 -10.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8799 -9.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2125 -10.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4588 -9.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2987 -10.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7913 -10.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0377 -9.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3702 -10.3627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6165 -10.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4564 -11.1832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9491 -10.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5303 -9.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4279 -11.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2129 -11.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1360 -9.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 1 1 0 0 0 0
5 10 1 0 0 0 0
9 11 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 11 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 6 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
14 31 1 6 0 0 0
15 32 1 6 0 0 0
18 33 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047963
> <DATABASE_NAME>
MIME
> <SMILES>
N[C@@H](CCCC(=O)OP(O)(=O)OCC1OC([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/t7-,8?,11+,12+,15?/m0/s1
> <INCHI_KEY>
POJWEBKSMOTPNS-ILUWSIKFSA-N
> <FORMULA>
C16H23N6O10P
> <MOLECULAR_WEIGHT>
490.3618
> <EXACT_MASS>
490.121327498
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
43.508189926222315
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-6-[({[(3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-oxohexanoic acid
> <ALOGPS_LOGP>
-2.24
> <JCHEM_LOGP>
-6.671424669928353
> <ALOGPS_LOGS>
-2.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
1.82627157183639
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7792957754696692
> <JCHEM_PKA_STRONGEST_BASIC>
9.525621132305863
> <JCHEM_POLAR_SURFACE_AREA>
255.45999999999998
> <JCHEM_REFRACTIVITY>
106.46499999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.31e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-6-({[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-oxohexanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$