Mrv1652306172222192D
37 39 0 0 1 0 999 V2000
-0.3984 0.7541 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
-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
-0.3984 -3.4849 0.0000 C 0 0 2 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
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
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
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 -0.0305 0.0000 N 0 3 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
-0.1435 -4.2695 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
1.3556 0.9521 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.7813 -4.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5988 -3.4955 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.6289 -4.8304 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.7565 -3.1968 0.0000 O 0 0 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 5 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
-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
-6.1138 -4.1630 0.0000 P 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
-1.0540 -4.0448 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
0.4610 -2.0824 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
4 2 1 1 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
8 5 2 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
12 11 2 0 0 0 0
13 8 1 0 0 0 0
13 11 1 0 0 0 0
14 9 2 0 0 0 0
14 11 1 0 0 0 0
15 1 1 0 0 0 0
15 3 2 0 0 0 0
15 5 1 0 0 0 0
16 3 1 0 0 0 0
16 8 1 0 0 0 0
10 16 1 1 0 0 0
6 17 1 6 0 0 0
7 18 1 6 0 0 0
19 9 1 0 0 0 0
27 2 1 0 0 0 0
28 4 1 0 0 0 0
28 10 1 0 0 0 0
31 20 2 0 0 0 0
31 21 1 0 0 0 0
31 22 1 0 0 0 0
31 29 1 0 0 0 0
32 23 1 0 0 0 0
32 24 2 0 0 0 0
32 27 1 0 0 0 0
32 30 1 0 0 0 0
33 25 2 0 0 0 0
33 26 1 0 0 0 0
33 29 1 0 0 0 0
33 30 1 0 0 0 0
4 34 1 6 0 0 0
6 35 1 1 0 0 0
7 36 1 1 0 0 0
10 37 1 6 0 0 0
M CHG 5 15 1 19 -1 21 -1 22 -1 26 -1
M END
> <DATABASE_ID>
MMDBc0056201
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(COP(O)(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@@]([H])(N2C=[N+](C)C3=C2NC(=N)N=C3[O-])[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p-3/t4-,6-,7-,10-/m1/s1
> <INCHI_KEY>
DKVRNHPCAOHRSI-KQYNXXCUSA-K
> <FORMULA>
C11H15N5O14P3
> <MOLECULAR_WEIGHT>
534.185
> <EXACT_MASS>
533.984481917
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
40.97330214746628
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_LOGP>
-6.99121044613841
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.443253237486372
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8929586906806786
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6689691333781216
> <JCHEM_POLAR_SURFACE_AREA>
298.11000000000007
> <JCHEM_REFRACTIVITY>
120.19879999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_VEBER_RULE>
0
$$$$