Mrv1652309042000222D
24 26 0 0 1 0 999 V2000
1.4657 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8336 0.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5456 -0.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0695 0.3022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1183 1.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 1.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9453 0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 -1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6043 0.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 -0.4411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0426 -0.5592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6052 0.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 -1.8999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 0.3369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0108 -0.4411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2952 -1.1115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0457 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2712 -1.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6675 0.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4941 0.0417 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.4975 -0.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 0.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4975 0.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
5 2 1 1 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 6 0 0 0
15 18 1 1 0 0 0
16 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
6 7 2 0 0 0 0
9 12 1 0 0 0 0
15 16 1 0 0 0 0
M END
> <DATABASE_ID>
CDB004911
> <DATABASE_NAME>
CDB
> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
> <INCHI_KEY>
RQFCJASXJCIDSX-UUOKFMHZSA-N
> <FORMULA>
C10H14N5O8P
> <MOLECULAR_WEIGHT>
363.2206
> <EXACT_MASS>
363.057998961
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
30.69674158026033
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-1.99
> <JCHEM_LOGP>
-3.1266968802741064
> <ALOGPS_LOGS>
-2.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.250470034590121
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.291332123072766
> <JCHEM_PKA_STRONGEST_BASIC>
0.3777087267091779
> <JCHEM_POLAR_SURFACE_AREA>
201.74999999999994
> <JCHEM_REFRACTIVITY>
75.49399999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
guanylate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB004911
> <GENERIC_NAME>
Guanosine monophosphate
$$$$