Mrv0541 10101211222D
26 28 0 0 0 0 999 V2000
-0.3984 0.7541 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
-1.8505 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 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
-0.3984 -3.4849 0.0000 C 0 0 2 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
0.6411 -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
0.1536 1.3672 0.0000 N 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
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
-1.7643 -4.5353 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
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
-1.1831 -2.4049 0.0000 O 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
-0.7471 -4.2326 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
0.4164 -2.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
4 2 2 0 0 0 0
5 3 1 1 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 7 1 0 0 0 0
9 6 2 0 0 0 0
10 6 1 0 0 0 0
11 8 1 0 0 0 0
13 1 1 0 0 0 0
14 12 2 0 0 0 0
15 9 1 0 0 0 0
15 12 1 0 0 0 0
16 10 2 0 0 0 0
16 12 1 0 0 0 0
17 2 1 0 0 0 0
17 9 1 0 0 0 0
11 17 1 1 0 0 0
18 3 1 0 0 0 0
7 19 1 6 0 0 0
8 20 1 6 0 0 0
21 10 1 0 0 0 0
22 5 1 0 0 0 0
22 11 1 0 0 0 0
5 23 1 6 0 0 0
7 24 1 1 0 0 0
8 25 1 1 0 0 0
11 26 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB003600
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=C(CN)C3=C2NC(=N)N=C3O)[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C12H17N5O5/c13-1-4-2-17(9-6(4)10(21)16-12(14)15-9)11-8(20)7(19)5(3-18)22-11/h2,5,7-8,11,18-20H,1,3,13H2,(H3,14,15,16,21)/t5-,7-,8-,11-/m1/s1
> <INCHI_KEY>
SOEYIPCQNRSIAV-IOSLPCCCSA-N
> <FORMULA>
C12H17N5O5
> <MOLECULAR_WEIGHT>
311.2939
> <EXACT_MASS>
311.122968679
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
30.14154001179891
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-[5-(aminomethyl)-4-hydroxy-2-imino-1H,2H,7H-pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
> <ALOGPS_LOGP>
-1.78
> <JCHEM_LOGP>
-3.133205254793236
> <ALOGPS_LOGS>
-1.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.457371601038751
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.424319473557948
> <JCHEM_PKA_STRONGEST_BASIC>
9.088894052933215
> <JCHEM_POLAR_SURFACE_AREA>
169.33999999999997
> <JCHEM_REFRACTIVITY>
85.85159999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.19e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-[5-(aminomethyl)-4-hydroxy-2-imino-1H-pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23210
> <GENERIC_NAME>
7-Aminomethyl-7-deazaguanosine
$$$$