Mrv1533005211518242D
50 53 0 0 0 0 999 V2000
-2.9070 -5.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0010 1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9194 3.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 4.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2396 -4.7018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6663 1.8252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4905 4.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 1.5702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1658 -2.7252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0795 -3.5457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9359 2.2377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4983 -2.2403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3258 -3.8813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2050 5.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 3.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 2.9051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7446 -2.5759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2050 6.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9194 4.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 3.5322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 5.0246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 3.6897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 -6.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4859 -5.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 0.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9194 -2.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7470 -4.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7609 2.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5846 -1.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0672 0.7023 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.0973 -0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9839 -1.3567 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.3430 -1.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 2.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6584 -3.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0772 -2.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5822 0.0348 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 -1.2705 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.9933 -4.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 1.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 1.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8332 -3.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4121 -3.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3104 2.9727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8309 -1.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5722 -4.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 3.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9910 -2.9114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 1 0 0 0
8 6 1 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 5 1 6 0 0 0
13 10 1 0 0 0 0
14 7 2 0 0 0 0
15 7 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 14 1 0 0 0 0
19 3 2 0 0 0 0
19 14 1 0 0 0 0
20 3 1 0 0 0 0
20 15 2 0 0 0 0
21 4 2 0 0 0 0
21 7 1 0 0 0 0
22 4 1 0 0 0 0
22 15 1 0 0 0 0
16 22 1 1 0 0 0
23 1 1 0 0 0 0
5 24 1 6 0 0 0
8 25 1 6 0 0 0
9 26 1 6 0 0 0
10 27 1 6 0 0 0
11 28 1 6 0 0 0
12 29 1 6 0 0 0
34 2 1 0 0 0 0
35 6 1 0 0 0 0
35 16 1 0 0 0 0
36 13 1 0 0 0 0
36 17 1 0 0 0 0
17 37 1 6 0 0 0
39 30 1 0 0 0 0
39 31 2 0 0 0 0
39 34 1 0 0 0 0
39 38 1 0 0 0 0
40 32 1 0 0 0 0
40 33 2 0 0 0 0
40 37 1 0 0 0 0
40 38 1 0 0 0 0
5 41 1 6 0 0 0
6 42 1 6 0 0 0
8 43 1 1 0 0 0
9 44 1 1 0 0 0
10 45 1 6 0 0 0
11 46 1 1 0 0 0
12 47 1 1 0 0 0
13 48 1 1 0 0 0
16 49 1 6 0 0 0
17 50 1 1 0 0 0
M CHG 2 30 -1 32 -1
M END
> <DATABASE_ID>
MMDBc0032105
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(CO)[C@@]1([H])O[C@@]([H])(OP([O-])(=O)OP([O-])(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1
> <INCHI_KEY>
KMSFWBYFWSKGGR-DTBZDYEHSA-L
> <FORMULA>
C17H25N5O16P2
> <MOLECULAR_WEIGHT>
617.355
> <EXACT_MASS>
617.078250901
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
52.04543877755638
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl phosphonato]oxy}phosphonate
> <ALOGPS_LOGP>
-1.75
> <JCHEM_LOGP>
-7.671934224231002
> <ALOGPS_LOGS>
-2.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.169919573147817
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7323584763055662
> <JCHEM_PKA_STRONGEST_BASIC>
4.994925562262075
> <JCHEM_POLAR_SURFACE_AREA>
337.64000000000004
> <JCHEM_REFRACTIVITY>
120.80489999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.54e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl phosphonato]oxyphosphonate
> <JCHEM_VEBER_RULE>
0
$$$$