Mrv0541 02231219102D
20 22 0 0 1 0 999 V2000
14.4296 -14.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2501 -14.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7350 -13.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5925 -12.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9281 -13.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0940 -13.3567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4216 -13.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3149 -14.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7072 -12.8047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6005 -13.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3149 -15.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8860 -15.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1715 -15.4163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2871 -13.1852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7720 -12.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8860 -14.1788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6005 -15.4163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1753 -12.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6209 -11.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0294 -15.4163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 2 2 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
4 5 2 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
6 14 1 1 0 0 0
6 9 1 0 0 0 0
7 18 1 6 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 19 1 6 0 0 0
10 16 1 0 0 0 0
10 15 1 0 0 0 0
11 20 2 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0029663
> <DATABASE_NAME>
MIME
> <SMILES>
O[C@@H]1C=C[C@@H](NCC2=CNC3=C2C(=O)NC(=N)N3)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m1/s1
> <INCHI_KEY>
WYROLENTHWJFLR-BHNWBGBOSA-N
> <FORMULA>
C12H15N5O3
> <MOLECULAR_WEIGHT>
277.2792
> <EXACT_MASS>
277.117489371
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
27.421324559474105
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-({[(1R,4R,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-2-imino-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
> <ALOGPS_LOGP>
-1.10
> <JCHEM_LOGP>
-0.7080790420000003
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.315302687246323
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.113981815998383
> <JCHEM_PKA_STRONGEST_BASIC>
7.432771199202244
> <JCHEM_POLAR_SURFACE_AREA>
133.26000000000002
> <JCHEM_REFRACTIVITY>
83.45299999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.08e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-({[(1R,4R,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-2-imino-1H,3H,7H-pyrrolo[2,3-d]pyrimidin-4-one
> <JCHEM_VEBER_RULE>
0
$$$$