Mrv0541 02241222112D
27 29 0 0 1 0 999 V2000
2.5290 0.3793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 -0.8676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0102 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 0.2142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1942 -0.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 -1.6579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5290 1.7211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 1.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5338 -0.8676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7798 -1.6579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1461 -2.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 1.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0152 2.6976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 -0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 -2.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8571 -0.0737 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
-1.5701 -0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8571 0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 -0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 -0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7091 -0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 -1.3101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4186 -0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 0.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 1 1 1 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 6 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
12 17 1 1 0 0 0
13 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
5 9 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
M CHG 1 19 1
M END
> <DATABASE_ID>
M2MDB001688
> <DATABASE_NAME>
M2MDB
> <SMILES>
C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1
> <INCHI_KEY>
UOKVQQMBGVMXPU-CJPDYEHRSA-O
> <FORMULA>
C15H20N5O6S
> <MOLECULAR_WEIGHT>
398.414
> <EXACT_MASS>
398.113429087
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
38.62888552862654
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfanium
> <ALOGPS_LOGP>
-0.25
> <JCHEM_LOGP>
-3.6261623286390976
> <ALOGPS_LOGS>
-2.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.44385672367303
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.749548360954184
> <JCHEM_PKA_STRONGEST_BASIC>
4.990943331277994
> <JCHEM_POLAR_SURFACE_AREA>
173.67999999999998
> <JCHEM_REFRACTIVITY>
93.71979999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.77e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfanium
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21282
> <GENERIC_NAME>
S-Adenosyl-4-methylthio-2-oxobutanoate
$$$$