Mrv1652308131701222D
64 66 0 0 1 0 999 V2000
13.4074 -3.4594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7400 -2.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1525 -4.2440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0725 -3.4594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3275 -4.2440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6374 -4.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6617 -7.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4045 -7.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 -7.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2329 -7.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5183 -7.9129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -6.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2329 -6.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -5.4379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5467 -5.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2611 -5.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6901 -4.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5631 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -3.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3881 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2611 -4.2003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5466 -3.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4045 -3.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0545 -3.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7045 -3.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2295 -2.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2295 -4.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8795 -2.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8795 -4.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2295 -3.7878 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.8795 -3.7878 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.2879 -3.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8424 -4.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0175 -5.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6675 -5.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8424 -5.7364 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.8424 -6.5615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1920 -3.2044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8052 -3.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5276 -2.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5196 -3.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8052 -4.5815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3481 -2.5370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2341 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5197 -4.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2341 -4.5814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9485 -3.3439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1191 -7.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.5480 -7.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2624 -7.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9769 -7.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6914 -7.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4058 -7.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1204 -7.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8348 -7.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5493 -7.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2637 -7.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9782 -7.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6926 -7.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8335 -7.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8335 -8.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6925 -6.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4070 -7.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1215 -7.5003 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 60 1 0 0 0 0
60 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
60 61 2 0 0 0 0
59 62 1 0 0 0 0
59 63 1 0 0 0 0
63 64 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0100000
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)CCCCCCCCCCC(=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/C36H64N7O17P3S/c1-5-24(2)14-12-10-8-6-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24?,25-,29-,30-,31+,35-/m1/s1
> <INCHI_KEY>
DMDFNZDSUOPLQS-ZJHONPRDSA-N
> <FORMULA>
C36H64N7O17P3S
> <MOLECULAR_WEIGHT>
991.92
> <EXACT_MASS>
991.329225797
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
128
> <JCHEM_AVERAGE_POLARIZABILITY>
99.68924126446348
> <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-[(12-methyltetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
2.02
> <JCHEM_LOGP>
-0.0038088548146272133
> <ALOGPS_LOGS>
-2.66
> <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>
231.99450000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.19e+00 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-[(12-methyltetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$