Mrv1652306172221582D
43 44 0 0 1 0 999 V2000
-3.4598 2.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6019 2.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0364 6.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8888 2.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4965 5.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7454 2.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 2.5320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8569 6.0975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3569 3.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 2.9445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4089 6.7106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1626 6.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5284 3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6032 4.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0764 5.5545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3131 2.7845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1743 2.5320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8888 3.7695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9090 4.4595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6895 5.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7454 1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 3.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 7.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8771 6.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9154 2.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 3.3570 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.4145 3.6590 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.2395 2.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 8.2722 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.5184 8.0897 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.8532 7.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 2.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 6.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2694 5.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8270 2.9445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.1858 7.6048 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 3.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5613 6.8677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0501 7.2297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8545 5.9257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8629 4.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
8 3 1 1 0 0 0
10 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 11 1 0 0 0 0
13 9 1 0 0 0 0
14 9 2 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 1 1 4 0 0 0
17 4 2 0 0 0 0
18 4 1 0 0 0 0
18 14 1 0 0 0 0
19 5 2 0 0 0 0
19 9 1 0 0 0 0
20 5 1 0 0 0 0
20 14 1 0 0 0 0
15 20 1 1 0 0 0
21 6 2 0 0 0 0
7 22 1 6 0 0 0
10 23 1 1 0 0 0
11 24 1 6 0 0 0
12 25 1 6 0 0 0
26 13 2 0 0 0 0
33 2 1 0 0 0 0
34 3 1 0 0 0 0
35 8 1 0 0 0 0
35 15 1 0 0 0 0
36 27 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
37 30 1 0 0 0 0
37 31 1 0 0 0 0
37 32 2 0 0 0 0
37 34 1 0 0 0 0
7 38 1 6 0 0 0
8 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
15 43 1 6 0 0 0
M CHG 4 27 -1 28 -1 30 -1 31 -1
M END
> <DATABASE_ID>
MMDBc0055549
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)C(=O)CN=CNC1=C(N=CN1[C@]1([H])O[C@]([H])(COP([O-])([O-])=O)[C@@]([H])(O)[C@@]1([H])O)C(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1
> <INCHI_KEY>
BLKFNHOCHNCLII-GHVQHMAVSA-J
> <FORMULA>
C15H21N5O15P2
> <MOLECULAR_WEIGHT>
573.303
> <EXACT_MASS>
573.053133312
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
47.317334994548425
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R)-5-{[({4-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}amino)methylidene]amino}-2,3-dihydroxy-4-oxopentyl phosphate
> <JCHEM_LOGP>
-7.470165351894253
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.6690040229735423
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0317387936112246
> <JCHEM_PKA_STRONGEST_BASIC>
4.752113609585811
> <JCHEM_POLAR_SURFACE_AREA>
337.35999999999996
> <JCHEM_REFRACTIVITY>
111.49209999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-5-{[({5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}amino)methylidene]amino}-2,3-dihydroxy-4-oxopentyl phosphate
> <JCHEM_VEBER_RULE>
0
$$$$