Mrv0541 10101211212D
41 43 0 0 0 0 999 V2000
-2.4757 3.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 4.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 9.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 6.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4608 10.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 6.6937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2962 3.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8477 11.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 7.1786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0964 6.6937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0631 10.9413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8414 5.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 10.1343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1468 5.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6318 4.6604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3264 5.2416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2454 10.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 3.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 12.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 8.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 6.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 11.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4824 6.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7243 8.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 7.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1284 9.2439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 8.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5047 9.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 7.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 5.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1069 9.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 8.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 8.0105 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9354 9.0724 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 7.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6323 11.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 7.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2254 7.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2346 11.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 6.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2785 10.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 1 0 0 0
7 1 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
15 7 2 0 0 0 0
15 14 1 0 0 0 0
16 2 1 0 0 0 0
16 12 1 0 0 0 0
16 14 1 0 0 0 0
17 5 2 0 0 0 0
18 7 1 0 0 0 0
8 19 1 1 0 0 0
9 20 1 6 0 0 0
10 21 1 6 0 0 0
11 22 1 6 0 0 0
23 14 2 0 0 0 0
28 3 1 0 0 0 0
28 13 1 0 0 0 0
29 4 1 0 0 0 0
30 6 1 0 0 0 0
30 12 1 0 0 0 0
13 31 1 6 0 0 0
33 24 1 0 0 0 0
33 25 2 0 0 0 0
33 29 1 0 0 0 0
33 32 1 0 0 0 0
34 26 1 0 0 0 0
34 27 2 0 0 0 0
34 31 1 0 0 0 0
34 32 1 0 0 0 0
6 35 1 6 0 0 0
8 36 1 6 0 0 0
9 37 1 1 0 0 0
10 38 1 1 0 0 0
11 39 1 1 0 0 0
40 12 1 0 0 0 0
13 41 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0031792
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)O[C@@]2([H])OCC(=O)[C@]([H])(O)[C@@]2([H])O)OC([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12?,13-/m1/s1
> <INCHI_KEY>
URJZIQLTPCJVMW-SVROINDSSA-N
> <FORMULA>
C14H20N2O16P2
> <MOLECULAR_WEIGHT>
534.2599
> <EXACT_MASS>
534.028805626
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
42.86942053041688
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}[({[(2R,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
> <ALOGPS_LOGP>
-1.18
> <JCHEM_LOGP>
-3.5357853756666664
> <ALOGPS_LOGS>
-1.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.156268502518677
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7325425788935909
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645543264939358
> <JCHEM_POLAR_SURFACE_AREA>
271.64
> <JCHEM_REFRACTIVITY>
99.97319999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.06e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy({[(2R,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$