Mrv0541 08131209392D
28 30 0 0 0 0 999 V2000
0.1684 5.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2606 6.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 7.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5461 7.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 7.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8567 4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1360 7.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 6.5971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0292 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6836 5.7766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4905 5.6051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6967 5.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 5.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 6.3196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6895 6.5971 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.4503 5.9789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6104 4.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 4.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9430 6.9487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 6.4058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 5.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8261 4.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3510 6.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 6.5971 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
1.1008 5.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 5.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 4.9639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 5.6277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
8 5 1 1 0 0 0
10 8 1 0 0 0 0
11 10 1 0 0 0 0
12 9 2 0 0 0 0
13 9 1 0 0 0 0
14 11 1 0 0 0 0
15 3 1 0 0 0 0
16 12 1 0 0 0 0
17 6 2 0 0 0 0
17 12 1 0 0 0 0
18 6 1 0 0 0 0
18 13 2 0 0 0 0
19 7 2 0 0 0 0
19 9 1 0 0 0 0
20 7 1 0 0 0 0
20 13 1 0 0 0 0
14 20 1 1 0 0 0
10 21 1 6 0 0 0
11 22 1 6 0 0 0
23 8 1 0 0 0 0
23 14 1 0 0 0 0
24 1 1 0 0 0 0
24 4 1 0 0 0 0
24 5 1 0 0 0 0
8 25 1 6 0 0 0
10 26 1 1 0 0 0
11 27 1 1 0 0 0
14 28 1 6 0 0 0
M CHG 2 15 1 24 1
M END
> <DATABASE_ID>
M2MDB001159
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@]1(C[S+](C)CCC[NH3+])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+1/t8-,10-,11-,14-,24?/m1/s1
> <INCHI_KEY>
ZUNBITIXDCPNSD-LSRJEVITSA-O
> <FORMULA>
C14H24N6O3S
> <MOLECULAR_WEIGHT>
356.444
> <EXACT_MASS>
356.163059354
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
37.339144530747674
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-azaniumylpropyl)methylsulfanium
> <ALOGPS_LOGP>
-1.73
> <JCHEM_LOGP>
-2.750104969875945
> <ALOGPS_LOGS>
-2.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
13.949691544589712
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.445729441899676
> <JCHEM_PKA_STRONGEST_BASIC>
10.09131159991071
> <JCHEM_POLAR_SURFACE_AREA>
146.95
> <JCHEM_REFRACTIVITY>
101.69779999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.72e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
S-adenosylmethioninaminium
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20325
> <GENERIC_NAME>
Decarboxy-SAM
$$$$