Mrv1652306172222022D
50 53 0 0 1 0 999 V2000
-3.4743 -8.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 -7.5361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0992 -1.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -1.2640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7330 -5.5596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6468 -6.3800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3687 -0.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0656 -5.0746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8931 -6.7156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3119 -5.4102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6378 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3881 -8.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0532 -7.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4867 -5.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3142 -6.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1518 -4.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6344 -2.1319 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.6646 -3.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 -4.1910 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.9102 -4.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4820 -2.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2257 -6.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6444 -4.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 -3.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 -2.7994 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.7307 -4.1048 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 -7.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2282 -1.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6986 -1.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4004 -6.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9793 -5.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 0.1385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3981 -4.5897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1394 -7.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3004 0.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5582 -5.7457 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 1 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 1 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>
MMDBc0055688
> <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+/m1/s1
> <INCHI_KEY>
KMSFWBYFWSKGGR-FQBROAFUSA-L
> <FORMULA>
C17H25N5O16P2
> <MOLECULAR_WEIGHT>
617.355
> <EXACT_MASS>
617.078250901
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
51.924682932249254
> <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-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl phosphono]oxy}phosphonate
> <JCHEM_LOGP>
-7.402903650291946
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1072822277565293
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.729866479697666
> <JCHEM_PKA_STRONGEST_BASIC>
3.993124518437374
> <JCHEM_POLAR_SURFACE_AREA>
337.64000000000004
> <JCHEM_REFRACTIVITY>
120.80489999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl phosphono]oxyphosphonate
> <JCHEM_VEBER_RULE>
0
$$$$