Mrv1652308122017292D
28 30 0 0 1 0 999 V2000
-0.1676 -6.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5800 -6.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 -6.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0699 -6.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4225 -5.4654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9124 -5.4654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9642 -4.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3767 -5.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 -5.2519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7892 -4.4673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 -6.5574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 -5.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4546 -5.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2165 -6.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3076 -7.7388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 -6.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 -4.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 -5.2521 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 -4.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9335 -5.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2370 -4.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2194 -5.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7947 -5.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0804 -5.2521 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.4933 -4.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3641 -5.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 -4.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18 5 1 0 0 0 0
18 6 1 0 0 0 0
5 1 1 0 0 0 0
1 3 1 0 0 0 0
3 6 1 0 0 0 0
1 2 1 6 0 0 0
3 4 1 6 0 0 0
6 10 1 1 0 0 0
11 7 2 0 0 0 0
11 9 1 0 0 0 0
7 10 1 0 0 0 0
10 8 1 0 0 0 0
8 12 1 0 0 0 0
9 8 2 0 0 0 0
9 13 1 0 0 0 0
12 15 2 0 0 0 0
15 17 1 0 0 0 0
17 13 1 0 0 0 0
13 14 2 0 0 0 0
15 16 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
27 19 1 0 0 0 0
5 23 1 1 0 0 0
M END
> <DATABASE_ID>
CDB005095
> <DATABASE_NAME>
CDB
> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
> <INCHI_KEY>
QGWNDRXFNXRZMB-UUOKFMHZSA-N
> <FORMULA>
C10H15N5O11P2
> <MOLECULAR_WEIGHT>
443.2005
> <EXACT_MASS>
443.024329371
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
34.739486370128645
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
> <ALOGPS_LOGP>
-1.51
> <JCHEM_LOGP>
-3.7243866562591625
> <ALOGPS_LOGS>
-2.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.3024767112356916
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7094768764485213
> <JCHEM_PKA_STRONGEST_BASIC>
2.553880812380109
> <JCHEM_POLAR_SURFACE_AREA>
248.28
> <JCHEM_REFRACTIVITY>
85.93349999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.44e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005095
> <GENERIC_NAME>
Guanosine diphosphate
$$$$