Mrv0541 05311207102D
55 60 0 0 0 0 999 V2000
-0.9926 -6.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5608 -9.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -6.8934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1831 -3.2299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7168 -10.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3651 -6.8072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7007 -7.5608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0865 -2.8174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3984 -3.4849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8883 -9.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3299 -10.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0876 -8.1129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3984 -2.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2860 -9.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0707 -9.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 -10.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6729 -9.0909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1145 -10.4499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1738 -8.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7776 -6.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5077 -7.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1584 -11.5118 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.3556 0.9521 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.8699 -2.4726 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.5109 -2.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 -1.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0824 -5.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 -4.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 -5.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3731 -7.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 -2.5588 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6955 -4.8826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.0859 -6.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 -3.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1796 -6.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2199 -6.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -3.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 -4.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -8.4085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 -2.0209 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
9 5 1 0 0 0 0
10 9 1 0 0 0 0
12 6 1 0 0 0 0
12 11 1 0 0 0 0
13 7 2 0 0 0 0
14 8 2 0 0 0 0
15 7 1 0 0 0 0
16 8 1 0 0 0 0
17 10 1 0 0 0 0
18 11 1 0 0 0 0
21 19 2 0 0 0 0
22 20 2 0 0 0 0
23 3 2 0 0 0 0
23 7 1 0 0 0 0
24 4 2 0 0 0 0
24 8 1 0 0 0 0
25 13 1 0 0 0 0
25 19 1 0 0 0 0
26 14 1 0 0 0 0
26 20 1 0 0 0 0
27 15 2 0 0 0 0
27 19 1 0 0 0 0
28 16 2 0 0 0 0
28 20 1 0 0 0 0
29 3 1 0 0 0 0
29 13 1 0 0 0 0
17 29 1 1 0 0 0
30 4 1 0 0 0 0
30 14 1 0 0 0 0
18 30 1 1 0 0 0
9 31 1 6 0 0 0
10 32 1 6 0 0 0
11 33 1 6 0 0 0
34 15 1 0 0 0 0
35 16 1 0 0 0 0
41 2 1 0 0 0 0
42 1 1 0 0 0 0
43 5 1 0 0 0 0
43 17 1 0 0 0 0
44 6 1 0 0 0 0
44 18 1 0 0 0 0
12 45 1 6 0 0 0
46 36 1 0 0 0 0
46 37 1 0 0 0 0
46 38 2 0 0 0 0
46 41 1 0 0 0 0
47 39 1 0 0 0 0
47 40 2 0 0 0 0
47 42 1 0 0 0 0
47 45 1 0 0 0 0
5 48 1 6 0 0 0
6 49 1 6 0 0 0
9 50 1 1 0 0 0
10 51 1 1 0 0 0
11 52 1 1 0 0 0
12 53 1 1 0 0 0
17 54 1 6 0 0 0
18 55 1 6 0 0 0
M CHG 3 34 -1 35 -1 36 -1
M END
> <DATABASE_ID>
M2MDB001381
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@]1(COP(O)(=O)O[C@]2([H])[C@@]([H])(COP(O)([O-])=O)O[C@@]([H])(N3C=NC4=C3NC(=N)N=C4[O-])[C@]2([H])O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3[O-])[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
> <INCHI_KEY>
ZEHOHLFQOXAZHX-MHARETSRSA-K
> <FORMULA>
C20H23N10O15P2
> <MOLECULAR_WEIGHT>
705.4021
> <EXACT_MASS>
705.08195814
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
59.92824608742775
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-4-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6-oxido-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-[(hydrogen phosphonatooxy)methyl]-3-hydroxyoxolan-2-yl]-2-imino-3,9-dihydro-2H-purin-6-olate
> <ALOGPS_LOGP>
-0.97
> <JCHEM_LOGP>
-4.378217397957758
> <ALOGPS_LOGS>
-2.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.9079166856427907
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1260518392406187
> <JCHEM_PKA_STRONGEST_BASIC>
5.157253194931004
> <JCHEM_POLAR_SURFACE_AREA>
382.74000000000007
> <JCHEM_REFRACTIVITY>
188.35010000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-4-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6-oxido-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-5-[(hydrogen phosphonatooxy)methyl]-3-hydroxyoxolan-2-yl]-2-imino-3H-purin-6-olate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20579
> <GENERIC_NAME>
Linear dimeric GMP
$$$$