Mrv1652309042000132D
44 48 0 0 0 0 999 V2000
9995.5688 9998.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.3578 9998.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.8653 9999.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.5818 9999.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.2961 9999.9046 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10000.0167 9999.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.7302 9999.9168 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10001.4459 9999.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.1573 9999.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.6358 9998.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.4258 9998.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10007.0717 9999.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10007.7873 9999.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10007.0717 9998.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.317810000.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.142710000.6318 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9998.882710000.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.707610000.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.5378 9999.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.8704 9999.5142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10003.1253 9998.7296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10003.9503 9998.7296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10004.2052 9999.5142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9996.4809 9999.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.0684 9998.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9996.8934 9998.7158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9997.1483 9999.5004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10006.351610000.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10005.637110001.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.922610000.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.9225 9999.9170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
10005.6370 9999.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10006.3516 9999.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9993.033010000.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9992.6975 9999.5178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9993.1825 9998.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994.0029 9998.9365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9994.3385 9999.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9993.853510000.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9992.548010000.9388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9995.1231 9999.9450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9995.123110000.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994.338610001.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9995.7905 9999.4600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 17 2 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 15 2 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
24 27 1 0 0 0 0
25 1 1 1 0 0 0
27 3 1 6 0 0 0
26 2 1 1 0 0 0
20 9 1 1 0 0 0
22 11 1 6 0 0 0
21 10 1 6 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
32 33 2 0 0 0 0
33 28 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
23 31 1 1 0 0 0
33 12 1 0 0 0 0
38 39 2 0 0 0 0
39 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
34 40 1 0 0 0 0
42 43 2 0 0 0 0
39 43 1 0 0 0 0
41 42 1 0 0 0 0
38 41 1 0 0 0 0
44 41 1 6 0 0 0
44 25 1 0 0 0 0
24 44 1 0 0 0 0
M CHG 2 16 -1 31 1
M END
> <DATABASE_ID>
CDB004868
> <DATABASE_NAME>
CDB
> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
> <INCHI_KEY>
BAWFJGJZGIEFAR-NNYOXOHSSA-N
> <FORMULA>
C21H27N7O14P2
> <MOLECULAR_WEIGHT>
663.4251
> <EXACT_MASS>
663.109121631
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
58.49654791808598
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-(C-hydroxycarbonimidoyl)-1lambda5-pyridin-1-ylium
> <ALOGPS_LOGP>
-1.20
> <JCHEM_LOGP>
-10.450079715707801
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.1760493834094485
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.853072495787547
> <JCHEM_PKA_STRONGEST_BASIC>
6.382433210111532
> <JCHEM_POLAR_SURFACE_AREA>
322.08000000000004
> <JCHEM_REFRACTIVITY>
151.81179999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.14e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-(C-hydroxycarbonimidoyl)-1lambda5-pyridin-1-ylium
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB004868
> <GENERIC_NAME>
NAD
$$$$