Mrv0541 05041408592D
29 31 0 0 1 0 999 V2000
1.3240 -2.1030 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
-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
-0.1435 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.9521 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
-3.7565 -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
0.9115 -2.8174 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
-3.2716 -3.8642 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 -3.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 -4.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -3.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 -2.0209 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 3 2 0 0 0 0
13 5 1 0 0 0 0
14 8 1 0 0 0 0
14 11 1 0 0 0 0
15 9 2 0 0 0 0
15 11 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
18 9 1 0 0 0 0
22 1 1 0 0 0 0
7 22 1 6 0 0 0
23 2 1 0 0 0 0
24 4 1 0 0 0 0
24 10 1 0 0 0 0
25 19 1 0 0 0 0
25 20 1 0 0 0 0
25 21 2 0 0 0 0
25 23 1 0 0 0 0
4 26 1 6 0 0 0
6 27 1 1 0 0 0
7 28 1 1 0 0 0
10 29 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0057187
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3O)[C@]([H])(OC)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1
> <INCHI_KEY>
YPMKZCOIEXUDSS-KQYNXXCUSA-N
> <FORMULA>
C11H16N5O8P
> <MOLECULAR_WEIGHT>
377.2472
> <EXACT_MASS>
377.073649025
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
32.66156268313823
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-3-hydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-1.50
> <JCHEM_LOGP>
-1.899069605130592
> <ALOGPS_LOGS>
-2.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.938256426033114
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2633347515061857
> <JCHEM_PKA_STRONGEST_BASIC>
4.920419014684693
> <JCHEM_POLAR_SURFACE_AREA>
191.73999999999998
> <JCHEM_REFRACTIVITY>
90.8263
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.15e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-3-hydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$