Mrv0541 10241208092D
24 25 0 0 0 0 999 V2000
-5.6509 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3455 -0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5251 -0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 1.8053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3222 2.2902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9897 1.8053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1895 -0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 1.0206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8841 -0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8305 -0.8092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3690 -1.0679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 0.3532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3014 2.8672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 3.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 2.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 -1.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 1.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -0.4867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8122 2.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 2.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 2.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 1.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 2 1 0 0 0 0
5 3 2 0 0 0 0
6 4 1 6 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 5 1 0 0 0 0
10 8 1 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
13 9 2 0 0 0 0
13 11 1 0 0 0 0
14 3 1 0 0 0 0
10 14 1 6 0 0 0
14 11 1 0 0 0 0
15 4 1 0 0 0 0
7 16 1 1 0 0 0
8 17 1 1 0 0 0
18 9 1 0 0 0 0
19 6 1 0 0 0 0
19 10 1 0 0 0 0
20 11 2 0 0 0 0
6 21 1 1 0 0 0
7 22 1 6 0 0 0
8 23 1 6 0 0 0
10 24 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001081
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@]1(CO)O[C@]([H])(N2C=C(CNC)C(O)=NC2=S)[C@@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O5S/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20)/t6-,7-,8-,10-/m0/s1
> <INCHI_KEY>
HXVKEKIORVUWDR-GHCJXIJMSA-N
> <FORMULA>
C11H17N3O5S
> <MOLECULAR_WEIGHT>
303.335
> <EXACT_MASS>
303.088891359
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
29.608750541132473
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-[(methylamino)methyl]-1,2-dihydropyrimidine-2-thione
> <ALOGPS_LOGP>
-1.40
> <JCHEM_LOGP>
-3.303891551916258
> <ALOGPS_LOGS>
-2.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.55597576317983
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.739826938854929
> <JCHEM_PKA_STRONGEST_BASIC>
9.220828717973758
> <JCHEM_POLAR_SURFACE_AREA>
117.78000000000002
> <JCHEM_REFRACTIVITY>
73.4421
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.60e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-[(methylamino)methyl]pyrimidine-2-thione
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20238
> <GENERIC_NAME>
5-Methylaminomethyl-2-thiouridine
$$$$