Mrv0541 05311207142D
32 34 0 0 0 0 999 V2000
-1.8505 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -3.2299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 -3.4849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0865 -2.8174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 -2.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9267 -7.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 -6.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 -6.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 -6.3257 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 -3.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 -4.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -3.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 -2.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 1 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
7 4 2 0 0 0 0
8 4 1 0 0 0 0
9 6 1 0 0 0 0
11 2 2 0 0 0 0
11 4 1 0 0 0 0
12 7 1 0 0 0 0
12 10 2 0 0 0 0
13 8 2 0 0 0 0
13 10 1 0 0 0 0
14 2 1 0 0 0 0
14 7 1 0 0 0 0
9 14 1 1 0 0 0
5 15 1 6 0 0 0
6 16 1 6 0 0 0
17 8 1 0 0 0 0
18 10 1 0 0 0 0
24 1 1 0 0 0 0
25 3 1 0 0 0 0
25 9 1 0 0 0 0
27 19 1 0 0 0 0
27 20 1 0 0 0 0
27 21 2 0 0 0 0
27 26 1 0 0 0 0
28 22 1 0 0 0 0
28 23 2 0 0 0 0
28 24 1 0 0 0 0
28 26 1 0 0 0 0
3 29 1 6 0 0 0
5 30 1 1 0 0 0
6 31 1 1 0 0 0
9 32 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB001420
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2N=C(O)N=C3O)[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
> <INCHI_KEY>
YMOPVQQBWLGDOD-UUOKFMHZSA-N
> <FORMULA>
C10H14N4O12P2
> <MOLECULAR_WEIGHT>
444.1853
> <EXACT_MASS>
444.008344956
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
35.0704409430669
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
> <ALOGPS_LOGP>
-0.98
> <JCHEM_LOGP>
-3.0698234138828098
> <ALOGPS_LOGS>
-2.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1395306132529996
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7801235740823467
> <JCHEM_PKA_STRONGEST_BASIC>
0.06920767325069843
> <JCHEM_POLAR_SURFACE_AREA>
247.03999999999994
> <JCHEM_REFRACTIVITY>
84.14879999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.73e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
XDP
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20622
> <GENERIC_NAME>
XDP
$$$$