Mrv1652306172222132D
48 51 0 0 1 0 999 V2000
-8.2886 -3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5350 -4.3123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1831 -3.2299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4487 -5.1328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3984 -3.4849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6951 -5.4684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0865 -2.8174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0276 -4.9834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 -2.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1138 -4.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9561 -4.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1162 -5.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6088 -6.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2739 -5.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.9521 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.7565 -3.1968 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.7867 -4.5317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3572 -3.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 -4.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8675 -3.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 -3.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9391 -4.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2716 -3.8642 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.6927 -4.0136 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-8.2024 -4.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0540 -4.0448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3625 -5.9533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 -3.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9414 -5.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -2.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7813 -4.6479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9818 -1.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3602 -4.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 1 0 0 0
5 2 1 1 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 6 2 0 0 0 0
13 6 1 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
17 16 2 0 0 0 0
18 3 2 0 0 0 0
18 6 1 0 0 0 0
19 12 1 0 0 0 0
19 16 1 0 0 0 0
20 13 2 0 0 0 0
20 16 1 0 0 0 0
21 3 1 0 0 0 0
21 12 1 0 0 0 0
14 21 1 1 0 0 0
22 1 1 0 0 0 0
7 23 1 6 0 0 0
8 24 1 6 0 0 0
9 25 1 1 0 0 0
10 26 1 6 0 0 0
11 27 1 1 0 0 0
28 13 1 0 0 0 0
33 2 1 0 0 0 0
34 5 1 0 0 0 0
34 14 1 0 0 0 0
35 4 1 0 0 0 0
35 15 1 0 0 0 0
36 15 1 0 0 0 0
38 29 1 0 0 0 0
38 30 2 0 0 0 0
38 33 1 0 0 0 0
38 37 1 0 0 0 0
39 31 1 0 0 0 0
39 32 2 0 0 0 0
39 36 1 0 0 0 0
39 37 1 0 0 0 0
4 40 1 6 0 0 0
5 41 1 6 0 0 0
7 42 1 1 0 0 0
8 43 1 1 0 0 0
9 44 1 6 0 0 0
10 45 1 1 0 0 0
11 46 1 1 0 0 0
14 47 1 6 0 0 0
48 15 1 0 0 0 0
M CHG 2 28 -1 29 -1
M END
> <DATABASE_ID>
MMDBc0056010
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(COP([O-])(=O)OP(O)(=O)OC2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3[O-])[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15?/m1/s1
> <INCHI_KEY>
MVMSCBBUIHUTGJ-ZQVROCHNSA-L
> <FORMULA>
C16H23N5O16P2
> <MOLECULAR_WEIGHT>
603.328
> <EXACT_MASS>
603.062600836
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
49.922891084227935
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl phosphono]oxy}methyl)oxolan-2-yl]-2-imino-3,9-dihydro-2H-purin-6-olate
> <JCHEM_LOGP>
-5.793232293303782
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.7816508593777556
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7078887343001101
> <JCHEM_PKA_STRONGEST_BASIC>
3.3839233196662266
> <JCHEM_POLAR_SURFACE_AREA>
334.0800000000001
> <JCHEM_REFRACTIVITY>
138.52099999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy([(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy)phosphoryl phosphono]oxy}methyl)oxolan-2-yl]-2-imino-3H-purin-6-olate
> <JCHEM_VEBER_RULE>
0
$$$$