Mrv0541 02241223182D
20 22 0 0 1 0 999 V2000
1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -2.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3687 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -3.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0992 -3.2299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5683 -3.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -2.4049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5683 -1.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -4.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 -4.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
2 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
1 11 2 0 0 0 0
12 10 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
12 17 1 0 0 0 0
17 18 1 1 0 0 0
14 19 1 6 0 0 0
19 20 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01575
> <DATABASE_NAME>
YMDB
> <SMILES>
CN1CN=C2N(C=NC2=C1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h4-5,7-8,11,17-19H,2-3,12H2,1H3/t5-,7-,8-,11-/m1/s1
> <INCHI_KEY>
QQBGTSSELNKRID-IOSLPCCCSA-N
> <FORMULA>
C11H17N5O4
> <MOLECULAR_WEIGHT>
283.2838
> <EXACT_MASS>
283.128054057
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
28.084089503341733
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-1-methyl-2,9-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
> <ALOGPS_LOGP>
-2.21
> <JCHEM_LOGP>
-2.3629964963333334
> <ALOGPS_LOGS>
-1.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.934517815367773
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.555019455927592
> <JCHEM_PKA_STRONGEST_BASIC>
1.722863428948461
> <JCHEM_POLAR_SURFACE_AREA>
127.14000000000001
> <JCHEM_REFRACTIVITY>
78.27800000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.42e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-adenosine
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01575
> <GENERIC_NAME>
1-Methyladenosine
$$$$