Mrv0541 02231219052D
35 37 0 0 1 0 999 V2000
3.7428 0.9802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 -0.2762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2046 1.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9368 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 0.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5734 0.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0806 -1.1051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7127 2.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5101 1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9301 -0.3255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2102 -1.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6407 -1.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4987 2.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1950 3.3720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 -0.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 -1.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 -0.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 -0.6737 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.1014 -0.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 -1.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9264 -0.6737 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.7476 -0.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9264 0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9264 -1.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 -0.6737 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.3938 -0.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 -1.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 -0.6737 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-6.0402 -0.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 -1.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 1 1 1 0 0 0
1 4 1 0 0 0 0
2 5 2 0 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
6 11 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 6 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
12 17 1 1 0 0 0
13 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
5 9 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001828
> <DATABASE_NAME>
M2MDB
> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
> <INCHI_KEY>
WWMWAMFHUSTZTA-KQYNXXCUSA-N
> <FORMULA>
C10H17N5O16P4
> <MOLECULAR_WEIGHT>
587.1609
> <EXACT_MASS>
586.962075569
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
42.12276945721869
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.16
> <JCHEM_LOGP>
-7.170684213539284
> <ALOGPS_LOGS>
-2.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.642557176214848
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5940258109428269
> <JCHEM_PKA_STRONGEST_BASIC>
4.996477528553174
> <JCHEM_POLAR_SURFACE_AREA>
325.65999999999997
> <JCHEM_REFRACTIVITY>
106.68719999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.76e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
adenosine tetraphosphic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21433
> <GENERIC_NAME>
Adenosine tetraphosphate
$$$$