Mrv0541 02231219092D
50 55 0 0 1 0 999 V2000
27.8987 -12.1047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.1141 -12.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.8591 -13.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4467 -11.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0341 -13.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7793 -12.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.9945 -12.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3814 -12.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5492 -13.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8123 -12.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3419 -13.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8518 -11.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5969 -12.4019 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.9786 -11.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1536 -11.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3911 -10.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7411 -10.6056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.9786 -9.8912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.1536 -9.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5661 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2335 -12.1047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.7411 -9.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.2161 -10.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3440 -13.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6407 -11.3400 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.4692 -10.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4477 -11.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8337 -11.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6846 -10.2781 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.8999 -10.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4296 -11.0626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3875 -5.9762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6423 -6.7608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.4270 -7.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1575 -7.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4270 -7.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6423 -8.0958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.3875 -8.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9394 -9.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0944 -8.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6028 -4.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6028 -5.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8883 -4.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8883 -6.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1738 -4.8963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1738 -5.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8724 -5.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3875 -4.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8883 -3.6588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.0944 -6.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
5 3 1 0 0 0 0
4 6 1 0 0 0 0
6 5 1 0 0 0 0
6 7 1 1 0 0 0
8 7 1 0 0 0 0
9 5 1 6 0 0 0
10 13 1 0 0 0 0
11 13 1 0 0 0 0
8 13 1 0 0 0 0
12 13 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
20 1 1 0 0 0 0
15 1 1 0 0 0 0
21 20 2 0 0 0 0
14 15 2 0 0 0 0
14 21 1 0 0 0 0
22 19 1 0 0 0 0
23 16 2 0 0 0 0
24 3 1 6 0 0 0
25 10 1 0 0 0 0
26 25 1 0 0 0 0
27 25 2 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 29 2 0 0 0 0
31 29 1 0 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
36 34 1 0 0 0 0
35 37 1 0 0 0 0
37 36 1 0 0 0 0
37 38 1 1 0 0 0
39 38 1 0 0 0 0
40 36 1 6 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
43 45 2 0 0 0 0
44 46 2 0 0 0 0
45 46 1 0 0 0 0
47 32 1 0 0 0 0
42 32 1 0 0 0 0
48 47 2 0 0 0 0
41 42 2 0 0 0 0
41 48 1 0 0 0 0
49 43 1 0 0 0 0
50 34 1 6 0 0 0
29 39 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022637
> <DATABASE_NAME>
foodb
> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H](C(O)C3O)N3C=NC4=C3N=CN=C4N)C(O)C2O)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C20H27N10O17P3/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(44-18)1-42-48(36,37)46-50(40,41)47-49(38,39)43-2-7-11(32)13(34)19(45-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10?,11?,12?,13?,18-,19-/m1/s1
> <INCHI_KEY>
PMJUJCUPNRCBNP-KNKPYYCGSA-N
> <FORMULA>
C20H27N10O17P3
> <MOLECULAR_WEIGHT>
772.4065
> <EXACT_MASS>
772.076849024
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
64.57943034171029
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
-1.20
> <JCHEM_LOGP>
-8.190848572478908
> <ALOGPS_LOGS>
-2.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.4058788273835914
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8108714031740512
> <JCHEM_PKA_STRONGEST_BASIC>
4.998527349332895
> <JCHEM_POLAR_SURFACE_AREA>
403.12
> <JCHEM_REFRACTIVITY>
156.65639999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.30e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022637
> <GENERIC_NAME>
Guanosine triphosphate adenosine
$$$$