Mrv1652306172222082D
33 34 0 0 1 0 999 V2000
1.7044 -3.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1893 -2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2032 -0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 -0.5465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8839 -3.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0837 -0.5465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7512 -0.0616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3387 -1.3312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0333 -1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 -4.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2871 2.6392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -2.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 -1.9986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 -0.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6977 -1.1587 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.9225 1.6607 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.3086 2.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8781 0.4614 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.0531 1.8904 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.1801 1.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4143 -0.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9044 1.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 0.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -1.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9440 1.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1155 1.8322 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 1.1759 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.1594 0.7703 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 0.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9547 0.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -0.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 -1.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
4 3 1 1 0 0 0
5 1 1 0 0 0 0
7 4 1 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
10 5 2 0 0 0 0
12 5 1 0 0 0 0
12 9 2 0 0 0 0
13 2 1 0 0 0 0
8 13 1 1 0 0 0
13 9 1 0 0 0 0
6 14 1 6 0 0 0
15 9 1 0 0 0 0
23 3 1 0 0 0 0
24 4 1 0 0 0 0
24 8 1 0 0 0 0
7 25 1 1 0 0 0
27 11 1 0 0 0 0
27 16 1 0 0 0 0
27 17 2 0 0 0 0
27 26 1 0 0 0 0
28 18 1 0 0 0 0
28 19 1 0 0 0 0
28 20 2 0 0 0 0
28 25 1 0 0 0 0
29 21 1 0 0 0 0
29 22 2 0 0 0 0
29 23 1 0 0 0 0
29 26 1 0 0 0 0
4 30 1 6 0 0 0
6 31 1 1 0 0 0
7 32 1 1 0 0 0
8 33 1 6 0 0 0
M CHG 4 15 -1 16 -1 18 -1 19 -1
M END
> <DATABASE_ID>
MMDBc0055840
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(COP(O)(=O)OP(N)([O-])=O)O[C@@]1([H])N1C=CC(=N)N=C1[O-]
> <INCHI_IDENTIFIER>
InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(15)12-5)8-6(14)7(25-28(18,19)20)4(24-8)3-23-29(21,22)26-27(11,16)17/h1-2,4,6-8,14H,3H2,(H,21,22)(H2,10,12,15)(H3,11,16,17)(H2,18,19,20)/p-4/t4-,6-,7-,8-/m1/s1
> <INCHI_KEY>
IBTJOXBAHPGOJB-XVFCMESISA-J
> <FORMULA>
C9H13N4O13P3
> <MOLECULAR_WEIGHT>
478.141
> <EXACT_MASS>
477.971391808
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
35.298183888561304
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_LOGP>
-4.758341132572306
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
0.9207022617091023
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2710326603443374
> <JCHEM_PKA_STRONGEST_BASIC>
2.474156834682805
> <JCHEM_POLAR_SURFACE_AREA>
286.3
> <JCHEM_REFRACTIVITY>
107.29659999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_VEBER_RULE>
0
$$$$