Mrv1652306172222182D
38 40 0 0 1 0 999 V2000
4.9279 -1.1104 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
4.2135 -1.5229 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
3.4990 -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
-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
2.7845 -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
4.2135 -2.3479 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
0.9115 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 -0.2854 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
-2.9267 -7.1462 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.8334 -6.4119 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.1924 -6.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -4.5353 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
-3.0991 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 -6.3257 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 -5.0203 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
3.4990 -1.9354 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 1 1 0 0 0 0
5 2 1 1 0 0 0
7 5 1 0 0 0 0
8 7 1 0 0 0 0
9 6 2 0 0 0 0
10 4 1 0 0 0 0
11 6 1 0 0 0 0
12 8 1 0 0 0 0
14 3 2 0 0 0 0
14 6 1 0 0 0 0
15 9 1 0 0 0 0
15 13 2 0 0 0 0
16 10 1 0 0 0 0
16 13 1 0 0 0 0
17 11 2 0 0 0 0
17 13 1 0 0 0 0
18 3 1 0 0 0 0
18 9 1 0 0 0 0
12 18 1 1 0 0 0
19 4 2 0 0 0 0
7 20 1 6 0 0 0
8 21 1 6 0 0 0
22 10 1 0 0 0 0
23 11 1 0 0 0 0
29 2 1 0 0 0 0
30 5 1 0 0 0 0
30 12 1 0 0 0 0
32 24 1 0 0 0 0
32 25 1 0 0 0 0
32 26 2 0 0 0 0
32 31 1 0 0 0 0
33 27 1 0 0 0 0
33 28 2 0 0 0 0
33 29 1 0 0 0 0
33 31 1 0 0 0 0
5 34 1 6 0 0 0
7 35 1 1 0 0 0
8 36 1 1 0 0 0
37 10 1 0 0 0 0
12 38 1 6 0 0 0
M CHG 3 23 -1 24 -1 25 -1
M END
> <DATABASE_ID>
MMDBc0056173
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(O)(NC1=NC2=C(N=CN2[C@]2([H])O[C@]([H])(COP(O)(=O)OP([O-])([O-])=O)[C@@]([H])(O)[C@@]2([H])O)C([O-])=N1)C(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H19N5O13P2/c1-4(19)10(22)16-13-15-9-6(11(23)17-13)14-3-18(9)12-8(21)7(20)5(30-12)2-29-33(27,28)31-32(24,25)26/h3,5,7-8,10,12,20-22H,2H2,1H3,(H,27,28)(H2,24,25,26)(H2,15,16,17,23)/p-3/t5-,7-,8-,10?,12-/m1/s1
> <INCHI_KEY>
DBIZLPJAHXOSTG-OOPGLKBPSA-K
> <FORMULA>
C13H16N5O13P2
> <MOLECULAR_WEIGHT>
512.242
> <EXACT_MASS>
512.023630331
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
41.496419261599435
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-2-[(1-hydroxy-2-oxopropyl)amino]-9H-purin-6-olate
> <JCHEM_LOGP>
-2.4405344563333333
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.2105940099561545
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7769081554944055
> <JCHEM_PKA_STRONGEST_BASIC>
-0.13934941313280225
> <JCHEM_POLAR_SURFACE_AREA>
284.63000000000005
> <JCHEM_REFRACTIVITY>
111.50269999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-2-[(1-hydroxy-2-oxopropyl)amino]purin-6-olate
> <JCHEM_VEBER_RULE>
0
$$$$