Mrv0541 08141218192D
44 46 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
5.8585 10.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4608 10.6442 0.0000 C 0 0 1 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
5.2454 10.8991 0.0000 N 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
6.6431 10.6020 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.7811 3.2393 0.0000 O 0 5 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
5.0739 10.0922 0.0000 H 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
6 3 1 0 0 0 0
7 4 1 1 0 0 0
8 1 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
12 9 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
16 5 2 0 0 0 0
6 16 1 1 0 0 0
17 8 2 0 0 0 0
17 15 1 0 0 0 0
18 2 1 0 0 0 0
18 13 1 0 0 0 0
18 15 1 0 0 0 0
5 19 1 4 0 0 0
20 8 1 0 0 0 0
9 21 1 1 0 0 0
10 22 1 6 0 0 0
11 23 1 6 0 0 0
12 24 1 6 0 0 0
25 15 2 0 0 0 0
30 3 1 0 0 0 0
30 14 1 0 0 0 0
31 4 1 0 0 0 0
32 7 1 0 0 0 0
32 13 1 0 0 0 0
14 33 1 6 0 0 0
35 26 1 0 0 0 0
35 27 2 0 0 0 0
35 31 1 0 0 0 0
35 34 1 0 0 0 0
36 28 1 0 0 0 0
36 29 2 0 0 0 0
36 33 1 0 0 0 0
36 34 1 0 0 0 0
6 37 1 6 0 0 0
7 38 1 6 0 0 0
9 39 1 6 0 0 0
10 40 1 1 0 0 0
11 41 1 1 0 0 0
12 42 1 1 0 0 0
43 13 1 0 0 0 0
14 44 1 1 0 0 0
M CHG 2 19 -1 20 -1
M END
> <DATABASE_ID>
MMDBc0031679
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)O[C@@]2([H])OC[C@]([H])(N=C[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/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-2/t6-,7+,9-,10+,11+,12+,13?,14+/m0/s1
> <INCHI_KEY>
QGYFHZBDXXNYAX-CCMGQBSKSA-L
> <FORMULA>
C15H21N3O16P2
> <MOLECULAR_WEIGHT>
561.2853
> <EXACT_MASS>
561.039704663
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
45.63168938011789
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(3S,4S,5R,6R)-6-({[({[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-4,5-dihydroxyoxan-3-yl]carboximidate
> <ALOGPS_LOGP>
-1.48
> <JCHEM_LOGP>
-4.557414913384654
> <ALOGPS_LOGS>
-1.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.2750550497362765
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6080616156571894
> <JCHEM_PKA_STRONGEST_BASIC>
2.5283250672077284
> <JCHEM_POLAR_SURFACE_AREA>
292.82
> <JCHEM_REFRACTIVITY>
129.0481
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.05e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,4S,5R,6R)-6-[({[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-4,5-dihydroxyoxan-3-yl]carboximidate
> <JCHEM_VEBER_RULE>
0
$$$$