Mrv0541 10101211212D
45 47 0 0 0 0 999 V2000
-0.8482 6.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5056 0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3672 3.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6689 1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 6.2003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7209 0.5122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2564 3.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 6.0287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0535 0.0273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0770 5.2082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6139 0.5122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2564 4.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 2.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 4.8727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3590 1.2968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9709 4.4713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1956 3.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1518 4.0657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9239 2.7489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 1.9642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 6.5808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 -0.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7915 4.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 4.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6620 9.1287 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7513 8.7106 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.2439 8.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -1.6538 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.6160 -1.7149 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.5120 -0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 7.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6771 -0.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 5.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4660 1.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9976 8.3750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.0640 -1.1018 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.8909 6.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 -0.3027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 6.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 -0.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7689 5.6576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -0.3027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9645 4.3535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1738 1.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 1 0 0 0
6 2 1 1 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 7 1 0 0 0 0
13 7 2 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
17 3 2 0 0 0 0
17 13 1 4 0 0 0
18 3 1 0 0 0 0
14 18 1 1 0 0 0
19 4 2 0 0 0 0
19 7 1 0 0 0 0
20 4 1 0 0 0 0
20 13 1 0 0 0 0
15 20 1 1 0 0 0
8 21 1 6 0 0 0
9 22 1 6 0 0 0
10 23 1 6 0 0 0
11 24 1 6 0 0 0
25 12 2 0 0 0 0
32 1 1 0 0 0 0
33 2 1 0 0 0 0
34 5 1 0 0 0 0
34 14 1 0 0 0 0
35 6 1 0 0 0 0
35 15 1 0 0 0 0
36 26 1 0 0 0 0
36 27 1 0 0 0 0
36 28 2 0 0 0 0
36 32 1 0 0 0 0
37 29 1 0 0 0 0
37 30 1 0 0 0 0
37 31 2 0 0 0 0
37 33 1 0 0 0 0
5 38 1 6 0 0 0
6 39 1 6 0 0 0
8 40 1 1 0 0 0
9 41 1 1 0 0 0
10 42 1 1 0 0 0
11 43 1 1 0 0 0
14 44 1 6 0 0 0
15 45 1 6 0 0 0
M CHG 4 26 -1 27 -1 29 -1 30 -1
M END
> <DATABASE_ID>
MMDBc0031790
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(COP([O-])([O-])=O)O[C@@]([H])(NC=NC2=C(N=CN2[C@]2([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@@]2([H])O)C(N)=O)[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
> <INCHI_KEY>
QOUSHGMTBIIAHR-KEOHHSTQSA-J
> <FORMULA>
C15H21N5O15P2
> <MOLECULAR_WEIGHT>
573.2993
> <EXACT_MASS>
573.050938051
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
47.37770059166903
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-5-(N'-{4-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}imidamido)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
> <ALOGPS_LOGP>
-1.91
> <JCHEM_LOGP>
-5.499596393332748
> <ALOGPS_LOGS>
-1.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.6873312196662242
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.210523495823332
> <JCHEM_PKA_STRONGEST_BASIC>
6.746165667244012
> <JCHEM_POLAR_SURFACE_AREA>
329.52000000000004
> <JCHEM_REFRACTIVITY>
110.08709999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.95e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(N'-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]imidazol-4-yl}imidamido)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
> <JCHEM_VEBER_RULE>
0
$$$$