Mrv0541 02231220432D
22 24 0 0 1 0 999 V2000
18.0791 -4.0947 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.5471 -6.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4856 -6.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3327 -4.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8642 -3.8411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8255 -3.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2794 -10.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2940 -4.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7746 -8.3960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2794 -8.2349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7746 -9.7238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5650 -9.4724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0308 -7.6118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8174 -6.5332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8159 -7.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0332 -6.2770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7796 -5.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9940 -8.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2561 -9.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9940 -9.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2794 -9.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5650 -8.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 8 2 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
14 3 1 1 0 0 0
4 17 1 0 0 0 0
7 21 2 0 0 0 0
13 9 1 6 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 2 0 0 0 0
13 15 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 6 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000681
> <DATABASE_NAME>
M2MDB
> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=NC2=C1NC=NC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
> <INCHI_KEY>
PHNGFPPXDJJADG-RRKCRQDMSA-N
> <FORMULA>
C10H13N4O7P
> <MOLECULAR_WEIGHT>
332.2066
> <EXACT_MASS>
332.052185302
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
27.21289510735804
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-1.58
> <JCHEM_LOGP>
-2.6103145453338015
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
6.176487600014412
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2190853577630598
> <JCHEM_PKA_STRONGEST_BASIC>
2.766144770170425
> <JCHEM_POLAR_SURFACE_AREA>
155.5
> <JCHEM_REFRACTIVITY>
70.2606
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.10e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB06555
> <GENERIC_NAME>
DIMP
$$$$