Mrv0541 02231217382D
27 29 0 0 1 0 999 V2000
-3.3157 2.6850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 2.1330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8426 1.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1281 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4137 1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6992 0.9000 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0
-1.2867 1.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1117 0.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9847 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2703 0.9000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.4442 1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6828 1.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1422 0.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5963 0.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1483 1.5901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7358 2.3045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0714 3.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9688 1.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5208 2.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2745 1.7814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1883 0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3813 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1264 0.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6784 -0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4854 -0.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7403 0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5473 0.5193 0.0000 N 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
3 4 1 6 0 0 0
4 5 1 0 0 0 0
6 5 1 1 0 0 0
6 7 1 6 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
3 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
2 16 1 0 0 0 0
16 17 1 6 0 0 0
15 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
21 26 1 0 0 0 0
26 27 1 0 0 0 0
M END
> <DATABASE_ID>
DB04366
> <DATABASE_NAME>
drugbank
> <SMILES>
N[C@H]1[C@H](CO[P@](O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6O9P2/c11-5-4(1-23-27(21,22)25-26(18,19)20)24-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7+,10+/m0/s1
> <INCHI_KEY>
InChIKey=VKODIDNZKBYXJO-NVDYINRQSA-N
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
34.77177618602473
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_EXACT_MASS>
426.045399164
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C10H16N6O9P2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3R,4R,5R)-3-amino-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
> <ALOGPS_LOGP>
-1.80
> <JCHEM_LOGP>
-5.791172263929756
> <ALOGPS_LOGS>
-2.17
> <JCHEM_MASS>
426.2164
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.6472128500145886
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7715784062875377
> <JCHEM_PKA_STRONGEST_BASIC>
9.193193379584446
> <JCHEM_POLAR_SURFACE_AREA>
238.39000000000001
> <JCHEM_REFRACTIVITY>
86.5989
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.87e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB04366
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
3'-Deoxy 3'-Amino Adenosine-5'-Diphosphate
$$$$