Mrv1652309042000402D
71 73 0 0 1 0 999 V2000
6.4407 -15.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4407 -16.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7261 -15.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7261 -17.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 -16.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1552 -15.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8698 -15.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1551 -17.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8697 -16.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5843 -15.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2986 -15.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5842 -17.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2985 -16.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0131 -15.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7274 -15.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0129 -17.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7273 -16.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4418 -15.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1562 -15.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4415 -17.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1560 -16.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2946 -17.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2946 -17.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5783 -16.7361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.3248 -10.2196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6574 -9.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0699 -11.0041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9898 -10.2196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2447 -11.0041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5548 -11.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 -14.6733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 -14.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4348 -14.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8922 -13.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 -13.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8922 -12.1981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4633 -12.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 -11.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6068 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 -9.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8922 -10.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 -9.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 -10.9605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4632 -10.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3212 -10.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9714 -10.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6216 -10.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 -9.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 -11.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7965 -9.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7965 -11.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 -10.5479 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.7965 -10.5479 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.2051 -9.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7597 -11.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9347 -12.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5849 -12.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7597 -12.4968 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.7597 -13.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1095 -9.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7228 -10.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4451 -9.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4372 -10.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7228 -11.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2655 -9.2969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1519 -10.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4373 -11.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1519 -11.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8662 -10.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 -15.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5783 -15.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 4 1 0 0 0 0
6 1 1 0 0 0 0
7 6 1 0 0 0 0
8 2 1 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
12 9 1 0 0 0 0
13 12 1 0 0 0 0
14 11 1 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
17 16 1 0 0 0 0
18 15 1 0 0 0 0
19 18 2 0 0 0 0
20 17 1 0 0 0 0
21 19 1 0 0 0 0
21 20 1 0 0 0 0
5 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
25 60 1 1 0 0 0
26 25 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
27 30 1 6 0 0 0
28 54 1 1 0 0 0
29 28 1 0 0 0 0
29 55 1 6 0 0 0
35 32 1 0 0 0 0
32 31 1 0 0 0 0
32 33 2 0 0 0 0
34 36 1 0 0 0 0
38 36 1 0 0 0 0
35 34 1 0 0 0 0
38 37 2 0 0 0 0
38 43 1 0 0 0 0
43 41 1 0 0 0 0
41 39 1 0 0 0 0
39 45 1 0 0 0 0
41 40 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 6 0 0 0
45 52 1 0 0 0 0
52 46 1 0 0 0 0
46 53 1 0 0 0 0
53 47 1 0 0 0 0
52 48 2 0 0 0 0
52 49 1 0 0 0 0
53 50 2 0 0 0 0
53 51 1 0 0 0 0
54 47 1 0 0 0 0
55 58 1 0 0 0 0
58 56 1 0 0 0 0
58 57 1 0 0 0 0
58 59 2 0 0 0 0
61 60 1 0 0 0 0
62 60 1 0 0 0 0
63 61 2 0 0 0 0
64 61 1 0 0 0 0
65 62 2 0 0 0 0
66 63 1 0 0 0 0
65 63 1 0 0 0 0
67 64 2 0 0 0 0
68 66 2 0 0 0 0
69 66 1 0 0 0 0
68 67 1 0 0 0 0
31 70 1 0 0 0 0
70 71 1 0 0 0 0
71 24 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005312
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b12-11-/t32-,36-,37-,38+,42-/m1/s1
> <INCHI_KEY>
OWGHRDKRIGXBJM-SPZFTOIUSA-N
> <FORMULA>
C43H76N7O17P3S
> <MOLECULAR_WEIGHT>
1088.09
> <EXACT_MASS>
1087.423126183
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
113.45027407210799
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(13Z)-docos-13-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
3.86
> <JCHEM_LOGP>
2.903799712185376
> <ALOGPS_LOGS>
-3.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9001207347761846
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
265.37050000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.23e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-{[2-({2-[(13Z)-docos-13-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005312
> <GENERIC_NAME>
Erucoyl-CoA
$$$$