Mrv1652305221921022D
62 64 0 0 1 0 999 V2000
-2.3503 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1918 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5418 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6358 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9213 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5089 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2234 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6510 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5076 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5102 23.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3668 19.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6815 25.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0410 26.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 17.9021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2247 23.6771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7945 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2221 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3467 26.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5304 23.9547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9784 23.3416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3668 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1003 26.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2604 25.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6523 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1179 24.6692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3668 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1866 27.5709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9379 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7678 26.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9279 25.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5930 26.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4535 25.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 18.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7945 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2221 18.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3509 23.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0813 17.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6523 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9848 22.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0888 21.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9237 21.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2082 21.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3832 22.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9063 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2563 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5102 22.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0813 19.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3109 24.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1499 22.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0813 21.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5368 21.9826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.7957 22.0271 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.0813 20.7896 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 17.4896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 17.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2679 22.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8261 23.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8068 24.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6523 18.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9418 24.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 4 1 0 0 0 0
7 6 1 0 0 0 0
9 8 1 0 0 0 0
15 5 1 0 0 0 0
15 10 1 0 0 0 0
16 11 1 1 0 0 0
17 6 1 0 0 0 0
18 10 1 0 0 0 0
21 16 1 0 0 0 0
21 20 1 0 0 0 0
23 19 2 0 0 0 0
24 19 1 0 0 0 0
25 22 1 0 0 0 0
26 20 1 0 0 0 0
27 2 1 0 0 0 0
27 3 1 0 0 0 0
27 12 1 0 0 0 0
27 22 1 0 0 0 0
28 23 1 0 0 0 0
29 8 1 4 0 0 0
29 17 2 0 0 0 0
30 7 1 4 0 0 0
30 25 2 0 0 0 0
31 13 2 0 0 0 0
31 23 1 0 0 0 0
32 13 1 0 0 0 0
32 24 2 0 0 0 0
33 14 2 0 0 0 0
33 19 1 0 0 0 0
34 14 1 0 0 0 0
34 24 1 0 0 0 0
26 34 1 1 0 0 0
15 35 1 1 0 0 0
36 17 1 0 0 0 0
37 18 2 0 0 0 0
20 38 1 6 0 0 0
39 22 1 0 0 0 0
40 25 1 0 0 0 0
48 11 1 0 0 0 0
49 12 1 0 0 0 0
50 16 1 0 0 0 0
50 26 1 0 0 0 0
21 51 1 1 0 0 0
53 41 1 0 0 0 0
53 42 1 0 0 0 0
53 43 2 0 0 0 0
53 51 1 0 0 0 0
54 44 1 0 0 0 0
54 45 2 0 0 0 0
54 48 1 0 0 0 0
54 52 1 0 0 0 0
55 46 1 0 0 0 0
55 47 2 0 0 0 0
55 49 1 0 0 0 0
55 52 1 0 0 0 0
56 9 1 0 0 0 0
56 18 1 0 0 0 0
15 57 1 1 0 0 0
16 58 1 6 0 0 0
20 59 1 1 0 0 0
21 60 1 1 0 0 0
61 22 1 0 0 0 0
26 62 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0029743
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(CCC)CC(=O)SCCN=C(O)CCN=C(O)C([H])(O)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/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22?,26+/m0/s1
> <INCHI_KEY>
VAAHKRMGOFIORX-DWUFXMDISA-N
> <FORMULA>
C27H46N7O18P3S
> <MOLECULAR_WEIGHT>
881.677
> <EXACT_MASS>
881.183287929
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
102
> <JCHEM_AVERAGE_POLARIZABILITY>
80.03213315390337
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <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-3-({2-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.21
> <JCHEM_LOGP>
-5.078188338147962
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.900120734776185
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398193
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984
> <JCHEM_REFRACTIVITY>
192.15340000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.52e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$