Mrv1652306222023452D
59 61 0 0 1 0 999 V2000
1.5749 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5383 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8883 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5698 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7120 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8567 8.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7133 12.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0280 6.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3874 5.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5711 8.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1409 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6931 5.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8768 8.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3248 8.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7133 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4468 5.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6069 6.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4643 7.2914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7133 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5330 4.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2843 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.1142 5.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.2743 6.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9394 5.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.7999 6.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1409 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 13.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6973 8.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 14.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3312 9.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4353 10.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2701 10.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5547 10.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7297 9.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2527 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6027 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8567 9.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 11.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6574 7.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4963 9.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 10.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8832 9.9779 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-9.1422 9.9334 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 11.1709 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 14.4709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.6143 9.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1725 8.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1533 7.8119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 13.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2882 7.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
14 1 1 0 0 0 0
14 2 1 0 0 0 0
14 9 2 0 0 0 0
15 10 1 1 0 0 0
16 5 1 0 0 0 0
17 9 1 0 0 0 0
20 15 1 0 0 0 0
20 19 1 0 0 0 0
22 18 2 0 0 0 0
23 18 1 0 0 0 0
24 21 1 0 0 0 0
25 19 1 0 0 0 0
26 3 1 0 0 0 0
26 4 1 0 0 0 0
26 11 1 0 0 0 0
26 21 1 0 0 0 0
27 22 1 0 0 0 0
28 7 1 4 0 0 0
28 16 2 0 0 0 0
29 6 1 4 0 0 0
29 24 2 0 0 0 0
30 12 2 0 0 0 0
30 22 1 0 0 0 0
31 12 1 0 0 0 0
31 23 2 0 0 0 0
32 13 2 0 0 0 0
32 18 1 0 0 0 0
33 13 1 0 0 0 0
33 23 1 0 0 0 0
25 33 1 1 0 0 0
34 16 1 0 0 0 0
35 17 2 0 0 0 0
19 36 1 6 0 0 0
37 21 1 0 0 0 0
38 24 1 0 0 0 0
46 10 1 0 0 0 0
47 11 1 0 0 0 0
48 15 1 0 0 0 0
48 25 1 0 0 0 0
20 49 1 1 0 0 0
51 39 1 0 0 0 0
51 40 1 0 0 0 0
51 41 2 0 0 0 0
51 49 1 0 0 0 0
52 42 1 0 0 0 0
52 43 2 0 0 0 0
52 46 1 0 0 0 0
52 50 1 0 0 0 0
53 44 1 0 0 0 0
53 45 2 0 0 0 0
53 47 1 0 0 0 0
53 50 1 0 0 0 0
54 8 1 0 0 0 0
54 17 1 0 0 0 0
15 55 1 6 0 0 0
19 56 1 1 0 0 0
20 57 1 1 0 0 0
58 21 1 0 0 0 0
25 59 1 6 0 0 0
M END
> <DATABASE_ID>
FDB022652
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)C=C(C)C)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1
> <INCHI_KEY>
BXIPALATIYNHJN-TVCSPYKZSA-N
> <FORMULA>
C26H42N7O17P3S
> <MOLECULAR_WEIGHT>
849.635
> <EXACT_MASS>
849.157073179
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
96
> <JCHEM_AVERAGE_POLARIZABILITY>
75.86930950852853
> <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)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.13
> <JCHEM_LOGP>
-4.261996506481293
> <ALOGPS_LOGS>
-2.19
> <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>
186.81120000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.51e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022652
> <GENERIC_NAME>
3-Methylcrotonyl-CoA
$$$$