Mrv1652303082006202D
23 24 0 0 1 0 999 V2000
16.8516 -14.5977 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.6752 -14.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0319 -14.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8516 -13.7779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8516 -15.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4144 -14.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3613 -15.1114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.6106 -15.8972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0225 -14.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4380 -15.8972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1270 -16.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6911 -15.1114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.9215 -16.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5574 -14.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2715 -14.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2715 -13.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9816 -14.5964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.9816 -12.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5996 -12.9342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7032 -14.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7032 -13.3038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.9778 -12.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4134 -14.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 6 1 0 0 0 0
7 6 1 1 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 6 0 0 0
9 12 1 0 0 0 0
10 13 1 6 0 0 0
12 14 1 1 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
20 23 2 0 0 0 0
10 12 1 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000947
> <DATABASE_NAME>
M2MDB
> <SMILES>
NC1=C(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)NC(=O)NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1
> <INCHI_KEY>
LZEXYCAGPMYXLX-UMMCILCDSA-N
> <FORMULA>
C9H15N4O9P
> <MOLECULAR_WEIGHT>
354.2106
> <EXACT_MASS>
354.05766461
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
29.551298197476896
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-1.84
> <JCHEM_LOGP>
-3.7151084476666667
> <ALOGPS_LOGS>
-1.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.248803119147884
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255771173733017
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6640269455988914
> <JCHEM_POLAR_SURFACE_AREA>
212.7
> <JCHEM_REFRACTIVITY>
79.87729999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.64e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-[(5-amino-2,6-dioxo-1,3-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20099
> <GENERIC_NAME>
5-Amino-6-(5'-phosphoribosylamino)uracil
$$$$