Mrv1652306222023392D
43 45 0 0 1 0 999 V2000
4.9024 9.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-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
0.0231 6.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 9.8372 0.0000 C 0 0 2 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
4.4608 10.6442 0.0000 C 0 0 0 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
3.8477 11.1962 0.0000 C 0 0 1 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 2 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
-3.7811 3.2393 0.0000 O 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
-1.4289 8.0036 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
-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
1.2342 7.2259 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
2.7424 8.9009 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
0.1946 7.7556 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
-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
-0.6324 7.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1640 7.5531 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
-2.6797 6.1103 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
-1.4669 5.1739 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
3 2 2 0 0 0 0
5 1 1 1 0 0 0
6 4 1 1 0 0 0
7 2 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
16 7 2 0 0 0 0
16 15 1 0 0 0 0
17 3 1 0 0 0 0
13 17 1 1 0 0 0
17 15 1 0 0 0 0
18 7 1 0 0 0 0
19 8 2 0 0 0 0
9 20 1 6 0 0 0
10 21 1 1 0 0 0
11 22 1 6 0 0 0
12 23 1 6 0 0 0
24 15 2 0 0 0 0
29 4 1 0 0 0 0
30 5 1 0 0 0 0
30 14 1 0 0 0 0
31 6 1 0 0 0 0
31 13 1 0 0 0 0
14 32 1 6 0 0 0
34 25 1 0 0 0 0
34 26 2 0 0 0 0
34 29 1 0 0 0 0
34 33 1 0 0 0 0
35 27 1 0 0 0 0
35 28 2 0 0 0 0
35 32 1 0 0 0 0
35 33 1 0 0 0 0
5 36 1 6 0 0 0
6 37 1 6 0 0 0
9 38 1 1 0 0 0
10 39 1 6 0 0 0
11 40 1 1 0 0 0
12 41 1 1 0 0 0
13 42 1 6 0 0 0
14 43 1 1 0 0 0
M END
> <DATABASE_ID>
CDB005031
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(C)C(=O)[C@]([H])(O)[C@@]2([H])O)O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1
> <INCHI_KEY>
DDWGQQADOIMFOI-JPHISPRKSA-N
> <FORMULA>
C15H22N2O16P2
> <MOLECULAR_WEIGHT>
548.287
> <EXACT_MASS>
548.044456632
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
44.71029313032638
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}[({[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
> <ALOGPS_LOGP>
-1.12
> <JCHEM_LOGP>
-2.9670211333333336
> <ALOGPS_LOGS>
-1.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.176243648467775
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7324930462840653
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645543264939358
> <JCHEM_POLAR_SURFACE_AREA>
271.63999999999993
> <JCHEM_REFRACTIVITY>
104.46709999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.83e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy({[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005031
> <GENERIC_NAME>
UDP-4-dehydro-6-deoxy-D-glucose
$$$$