LMFA07050332
Mrv1652309151720252D
73 75 0 0 0 0 999 V2000
14.0079 -19.7904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3405 -19.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7530 -20.5751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6730 -19.7904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9280 -20.5751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2379 -21.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2622 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0050 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5477 -24.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8333 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1188 -24.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5761 -22.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8333 -23.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5761 -21.7689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1472 -21.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8616 -21.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2906 -20.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1636 -19.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5761 -20.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9886 -19.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8616 -20.5313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1471 -20.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0050 -20.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6550 -20.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3050 -20.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8300 -19.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8300 -20.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4799 -19.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4799 -20.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8300 -20.1188 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.4799 -20.1188 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.8884 -19.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4430 -21.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6180 -22.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2680 -22.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4430 -22.0675 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.4430 -22.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7925 -19.5356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4057 -20.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1281 -18.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1201 -19.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4057 -20.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9486 -18.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8344 -20.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1202 -21.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8344 -20.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5490 -19.6748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7195 -23.8314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.1485 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8629 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5774 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2919 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0063 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7208 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4353 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1498 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8642 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5787 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2932 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0076 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7221 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4340 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4340 -25.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4366 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1510 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8654 -24.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5798 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2942 -24.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0087 -23.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7232 -24.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4376 -23.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4376 -23.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1521 -24.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 1 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
3 6 1 6 0 0 0
4 32 1 1 0 0 0
5 4 1 0 0 0 0
5 33 1 6 0 0 0
9 7 1 0 0 0 0
7 8 1 0 0 0 0
8 48 1 0 0 0 0
10 9 1 0 0 0 0
13 10 1 0 0 0 0
10 11 2 0 0 0 0
12 14 1 0 0 0 0
13 12 1 0 0 0 0
16 14 1 0 0 0 0
16 15 2 0 0 0 0
16 21 1 0 0 0 0
19 17 1 0 0 0 0
17 23 1 0 0 0 0
19 18 1 0 0 0 0
21 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 6 0 0 0
23 30 1 0 0 0 0
30 24 1 0 0 0 0
24 31 1 0 0 0 0
31 25 1 0 0 0 0
32 25 1 0 0 0 0
30 26 2 0 0 0 0
30 27 1 0 0 0 0
31 28 2 0 0 0 0
31 29 1 0 0 0 0
33 36 1 0 0 0 0
36 34 1 0 0 0 0
36 35 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 39 2 0 0 0 0
42 39 1 0 0 0 0
43 40 2 0 0 0 0
44 41 1 0 0 0 0
43 41 1 0 0 0 0
45 42 2 0 0 0 0
46 44 2 0 0 0 0
47 44 1 0 0 0 0
46 45 1 0 0 0 0
48 62 1 0 0 0 0
62 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
62 63 2 0 0 0 0
61 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0112253
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CCCCCCCCCCCCCCCCCCCCC(=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/C45H82N7O17P3S/c1-33(2)23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-36(54)73-28-27-47-35(53)25-26-48-43(57)40(56)45(3,4)30-66-72(63,64)69-71(61,62)65-29-34-39(68-70(58,59)60)38(55)44(67-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,55-56H,5-30H2,1-4H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/t34-,38-,39-,40+,44-/m1/s1
> <INCHI_KEY>
AMHIRPRFFMCUOP-JBKAVQFISA-N
> <FORMULA>
C45H82N7O17P3S
> <MOLECULAR_WEIGHT>
1118.16
> <EXACT_MASS>
1117.470076376
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
119.06875074645639
> <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[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(22-methyltricosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
4.20
> <JCHEM_LOGP>
3.997309130185374
> <ALOGPS_LOGS>
-4.13
> <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>
273.40349999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.32e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(22-methyltricosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$