Mrv0541 08131209392D
36 38 0 0 0 0 999 V2000
-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
-1.1831 -3.2299 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
0.0865 -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
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
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
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
0.9115 -2.8174 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
-1.3086 -4.3306 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
-1.2476 -5.4957 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
-3.8334 -6.4119 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
-2.9166 -4.3528 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
-1.7643 -4.5353 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
-3.0991 -5.5052 0.0000 O 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
-3.0129 -6.3257 0.0000 P 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
-0.7831 -3.9515 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
0.4164 -2.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 1 0 0 0
6 3 1 0 0 0 0
6 5 1 0 0 0 0
7 4 2 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
11 10 2 0 0 0 0
12 2 2 0 0 0 0
12 4 1 0 0 0 0
13 7 1 0 0 0 0
13 10 1 0 0 0 0
14 8 2 0 0 0 0
14 10 1 0 0 0 0
15 2 1 0 0 0 0
15 7 1 0 0 0 0
9 15 1 1 0 0 0
5 16 1 6 0 0 0
17 8 1 0 0 0 0
26 1 1 0 0 0 0
27 3 1 0 0 0 0
27 9 1 0 0 0 0
6 28 1 6 0 0 0
30 18 1 0 0 0 0
30 19 1 0 0 0 0
30 20 2 0 0 0 0
30 28 1 0 0 0 0
31 21 1 0 0 0 0
31 22 1 0 0 0 0
31 23 2 0 0 0 0
31 29 1 0 0 0 0
32 24 1 0 0 0 0
32 25 2 0 0 0 0
32 26 1 0 0 0 0
32 29 1 0 0 0 0
3 33 1 6 0 0 0
5 34 1 1 0 0 0
6 35 1 1 0 0 0
9 36 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0030140
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3O)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(28-30(18,19)20)3(27-9)1-26-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
> <INCHI_KEY>
HEYSFDAMRDTCJM-UUOKFMHZSA-N
> <FORMULA>
C10H16N5O14P3
> <MOLECULAR_WEIGHT>
523.1804
> <EXACT_MASS>
522.990659781
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
40.09573008486033
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-1.13
> <JCHEM_LOGP>
-3.322982726605021
> <ALOGPS_LOGS>
-1.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.7942744444067298
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8115975407675036
> <JCHEM_PKA_STRONGEST_BASIC>
4.894584165005908
> <JCHEM_POLAR_SURFACE_AREA>
295.80000000000007
> <JCHEM_REFRACTIVITY>
107.82089999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.23e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-4-hydroxy-2-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$