Mrv1652303082006172D
42 43 0 0 0 0 999 V2000
3.1878 2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3905 -4.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9056 -3.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8917 -1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9767 1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 3.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6763 -1.4585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1482 2.7890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2110 -4.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3437 -0.9736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0112 -1.4585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7562 -2.2431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0616 -2.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 3.0440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6959 -4.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 -3.4918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2412 -2.9106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8709 4.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 3.3411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3437 -0.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 -1.2036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3972 -2.0706 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.0605 4.9129 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.6959 3.9344 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.0820 4.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3193 -0.9263 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.1905 0.6429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8275 0.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 1.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 -0.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1920 1.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9312 -2.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7174 3.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8490 0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8890 4.1059 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.0644 -0.1416 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.0205 0.9202 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.5472 -0.6437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7613 2.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0788 -0.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 -2.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3817 -2.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
7 4 1 1 0 0 0
8 5 1 0 0 0 0
9 2 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
14 1 1 1 0 0 0
14 6 1 0 0 0 0
14 8 1 0 0 0 0
15 9 2 0 0 0 0
16 9 1 0 0 0 0
16 13 2 0 0 0 0
17 3 1 0 0 0 0
12 17 1 1 0 0 0
17 13 1 0 0 0 0
18 6 1 0 0 0 0
8 19 1 6 0 0 0
10 20 1 6 0 0 0
11 21 1 6 0 0 0
22 13 1 0 0 0 0
30 4 1 0 0 0 0
31 5 1 0 0 0 0
32 7 1 0 0 0 0
32 12 1 0 0 0 0
14 33 1 6 0 0 0
35 23 1 0 0 0 0
35 24 1 0 0 0 0
35 25 2 0 0 0 0
35 33 1 0 0 0 0
36 26 1 0 0 0 0
36 27 2 0 0 0 0
36 30 1 0 0 0 0
36 34 1 0 0 0 0
37 28 1 0 0 0 0
37 29 2 0 0 0 0
37 31 1 0 0 0 0
37 34 1 0 0 0 0
7 38 1 6 0 0 0
8 39 1 6 0 0 0
10 40 1 1 0 0 0
11 41 1 1 0 0 0
12 42 1 6 0 0 0
M CHG 4 22 -1 23 -1 24 -1 26 -1
M END
> <DATABASE_ID>
MMDBc0029980
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(COP(O)(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2[O-])[C@]([H])(O)[C@]1([H])O)[C@](C)(CO)OP([O-])([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-4/t7-,8-,10-,11-,12-,14+/m1/s1
> <INCHI_KEY>
HTJXTKBIUVFUAR-XHIBXCGHSA-J
> <FORMULA>
C14H22N3O17P3
> <MOLECULAR_WEIGHT>
597.257
> <EXACT_MASS>
597.018401574
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
47.38437759005175
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[(2R,3S)-2,4-dihydroxy-3-methyl-3-(phosphonooxy)butoxy](hydroxy)phosphoryl phosphono}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-olate
> <ALOGPS_LOGP>
-1.03
> <JCHEM_LOGP>
-5.27321193468311
> <ALOGPS_LOGS>
-1.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
2.554869476207795
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0509760192695161
> <JCHEM_PKA_STRONGEST_BASIC>
1.847679681656192
> <JCHEM_POLAR_SURFACE_AREA>
330.2000000000001
> <JCHEM_REFRACTIVITY>
133.09899999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.55e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-({[(2R,3S)-2,4-dihydroxy-3-methyl-3-(phosphonooxy)butoxy(hydroxy)phosphoryl phosphono]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-iminopyrimidin-2-olate
> <JCHEM_VEBER_RULE>
0
$$$$