Mrv0541 08141218122D
42 44 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 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 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
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
-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
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
5 15 1 1 0 0 0
16 7 2 0 0 0 0
16 14 1 0 0 0 0
17 2 1 0 0 0 0
12 17 1 1 0 0 0
17 14 1 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
5 35 1 6 0 0 0
6 36 1 6 0 0 0
8 37 1 6 0 0 0
9 38 1 1 0 0 0
10 39 1 1 0 0 0
11 40 1 1 0 0 0
12 41 1 6 0 0 0
13 42 1 1 0 0 0
M CHG 1 18 -1
M END
> <DATABASE_ID>
M2MDB001762
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)O[C@@]2([H])OC[C@]([H])(N)[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/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-1/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1
> <INCHI_KEY>
GWBAKYBSWHQNMQ-IAZOVDBXSA-M
> <FORMULA>
C14H22N3O15P2
> <MOLECULAR_WEIGHT>
534.2831
> <EXACT_MASS>
534.052615073
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
43.28570855693355
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-olate
> <ALOGPS_LOGP>
-1.83
> <JCHEM_LOGP>
-5.313163073908307
> <ALOGPS_LOGS>
-1.28
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.156325848313341
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326377673031592
> <JCHEM_PKA_STRONGEST_BASIC>
8.83628336177278
> <JCHEM_POLAR_SURFACE_AREA>
283.41999999999996
> <JCHEM_REFRACTIVITY>
113.02279999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.87e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21366
> <GENERIC_NAME>
Uridine 5''-diphospho-{beta}-4-deoxy-4-amino-L-arabinose
$$$$