Mrv1533007131514092D
65 68 0 0 1 0 999 V2000
-1.7347 14.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 15.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3949 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6804 16.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1094 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3949 16.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2515 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3235 15.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 15.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4948 13.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8542 12.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6804 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1094 16.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9660 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0379 15.2177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9647 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5370 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1599 12.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3436 14.9402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7916 15.5532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6077 14.8052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9136 12.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0737 13.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9311 14.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3222 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9998 11.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6791 14.8052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 14.8052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5810 12.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7411 13.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4062 12.1444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2667 13.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8239 16.4552 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7.9660 13.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9647 16.0427 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.5370 13.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1641 15.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 13.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 16.0427 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.7980 16.2992 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.9021 17.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7369 17.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 14.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 16.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 14.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 16.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6090 15.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 15.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1242 14.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9631 16.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 16.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3500 16.9123 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.8945 15.6302 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 15.6302 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.8226 15.2177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.0811 16.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6393 15.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6201 14.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 15.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7550 14.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
16 3 2 0 0 0 0
16 4 1 0 0 0 0
17 5 2 0 0 0 0
17 6 1 0 0 0 0
18 11 1 0 0 0 0
18 16 1 0 0 0 0
19 12 1 1 0 0 0
20 7 1 0 0 0 0
21 11 1 0 0 0 0
24 19 1 0 0 0 0
24 23 1 0 0 0 0
26 22 2 0 0 0 0
27 22 1 0 0 0 0
28 25 1 0 0 0 0
29 23 1 0 0 0 0
30 1 1 0 0 0 0
30 2 1 0 0 0 0
30 13 1 0 0 0 0
30 25 1 0 0 0 0
31 26 1 0 0 0 0
32 9 1 4 0 0 0
32 20 2 0 0 0 0
33 8 1 4 0 0 0
33 28 2 0 0 0 0
34 14 2 0 0 0 0
34 26 1 0 0 0 0
35 14 1 0 0 0 0
35 27 2 0 0 0 0
36 15 2 0 0 0 0
36 22 1 0 0 0 0
37 15 1 0 0 0 0
37 27 1 0 0 0 0
29 37 1 1 0 0 0
38 17 1 0 0 0 0
39 18 2 0 0 0 0
40 20 1 0 0 0 0
41 21 2 0 0 0 0
23 42 1 6 0 0 0
25 43 1 1 0 0 0
44 28 1 0 0 0 0
52 12 1 0 0 0 0
53 13 1 0 0 0 0
54 19 1 0 0 0 0
54 29 1 0 0 0 0
24 55 1 1 0 0 0
57 45 1 0 0 0 0
57 46 1 0 0 0 0
57 47 2 0 0 0 0
57 55 1 0 0 0 0
58 48 1 0 0 0 0
58 49 2 0 0 0 0
58 52 1 0 0 0 0
58 56 1 0 0 0 0
59 50 1 0 0 0 0
59 51 2 0 0 0 0
59 53 1 0 0 0 0
59 56 1 0 0 0 0
60 10 1 0 0 0 0
60 21 1 0 0 0 0
19 61 1 6 0 0 0
23 62 1 1 0 0 0
24 63 1 1 0 0 0
25 64 1 1 0 0 0
29 65 1 6 0 0 0
M CHG 4 38 -1 40 -1 44 -1 45 -1
M END
> <DATABASE_ID>
FDB030396
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C1=CC=C([O-])C=C1)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/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,19,23-25,29,38,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1
> <INCHI_KEY>
OVQOJJJXNYHOPR-FUEUKBNZSA-J
> <FORMULA>
C30H38N7O19P3S
> <MOLECULAR_WEIGHT>
925.65
> <EXACT_MASS>
925.117798519
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
98
> <JCHEM_AVERAGE_POLARIZABILITY>
81.32265246023968
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)-3-oxopropanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate
> <ALOGPS_LOGP>
0.55
> <JCHEM_LOGP>
-2.9433407316535107
> <ALOGPS_LOGS>
-2.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8949825668019584
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8199532717268245
> <JCHEM_PKA_STRONGEST_BASIC>
4.859917920335588
> <JCHEM_POLAR_SURFACE_AREA>
419.2300000000001
> <JCHEM_REFRACTIVITY>
235.92270000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.48e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)-3-oxopropanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030396
> <GENERIC_NAME>
3-(4-hydroxyphenyl)-3-oxo-propionyl-CoA
$$$$