Mrv0541 05041406082D
50 53 0 0 1 0 999 V2000
-5.7689 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0175 -9.2352 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
-0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0152 -7.7804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3501 -8.7503 0.0000 C 0 0 0 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
-4.9290 -8.6009 0.0000 C 0 0 2 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
-0.3984 -3.4849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1753 -8.9365 0.0000 C 0 0 1 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
-3.5079 -8.4516 0.0000 C 0 0 1 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
1.3556 0.1271 0.0000 C 0 0 0 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
-3.5941 -7.6311 0.0000 C 0 0 2 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
2.7845 -1.5229 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
-5.5964 -9.0858 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
2.0701 -0.2854 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
-6.4363 -7.9298 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
-4.0891 -9.7570 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
-2.7542 -8.7871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 -6.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 -6.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3478 -7.2955 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
-2.9267 -7.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 -6.3257 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.4766 -8.4644 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
-5.7520 -8.5434 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
-4.8428 -9.4214 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
-3.4216 -9.2720 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
-2.8404 -7.9666 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 4 0 0 0
7 3 1 1 0 0 0
8 5 1 0 0 0 0
10 7 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
14 9 2 0 0 0 0
15 9 1 0 0 0 0
16 12 1 0 0 0 0
17 13 1 0 0 0 0
19 18 2 0 0 0 0
20 4 2 0 0 0 0
20 9 1 0 0 0 0
21 6 2 0 0 0 0
8 21 1 6 0 0 0
22 14 1 0 0 0 0
22 18 1 0 0 0 0
23 15 2 0 0 0 0
23 18 1 0 0 0 0
24 4 1 0 0 0 0
24 14 1 0 0 0 0
16 24 1 1 0 0 0
25 6 1 0 0 0 0
10 26 1 6 0 0 0
11 27 1 1 0 0 0
12 28 1 6 0 0 0
13 29 1 1 0 0 0
30 15 1 0 0 0 0
35 3 1 0 0 0 0
36 5 1 0 0 0 0
36 17 1 0 0 0 0
37 7 1 0 0 0 0
37 16 1 0 0 0 0
17 38 1 6 0 0 0
40 31 1 0 0 0 0
40 32 2 0 0 0 0
40 35 1 0 0 0 0
40 39 1 0 0 0 0
41 33 1 0 0 0 0
41 34 2 0 0 0 0
41 38 1 0 0 0 0
41 39 1 0 0 0 0
5 42 1 6 0 0 0
7 43 1 6 0 0 0
8 44 1 1 0 0 0
10 45 1 1 0 0 0
11 46 1 6 0 0 0
12 47 1 1 0 0 0
13 48 1 6 0 0 0
16 49 1 6 0 0 0
17 50 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0054493
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N=C(C)O)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3O)[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C18H28N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H,21,25)(H,31,32)(H,33,34)(H3,19,22,23,30)/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1
> <INCHI_KEY>
QYYLCPNKZRMSFL-XEDXKBCUSA-N
> <FORMULA>
C18H28N6O15P2
> <MOLECULAR_WEIGHT>
630.3936
> <EXACT_MASS>
630.10878728
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
54.14797883890643
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3S,4S,5S,6R)-6-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]ethanimidic acid
> <ALOGPS_LOGP>
-1.18
> <JCHEM_LOGP>
-3.7151936467377222
> <ALOGPS_LOGS>
-2.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.2243787052884985
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5535444170660186
> <JCHEM_PKA_STRONGEST_BASIC>
4.94066531485397
> <JCHEM_POLAR_SURFACE_AREA>
320.55000000000007
> <JCHEM_REFRACTIVITY>
139.17169999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.20e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S,4S,5S,6R)-6-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl]ethanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$