Mrv1652309042000342D
19 19 0 0 1 0 999 V2000
18.6570 -18.3475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6570 -19.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3714 -19.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0859 -19.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0859 -18.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3714 -17.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3714 -17.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9425 -19.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8114 -17.9285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8152 -19.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5297 -19.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2441 -19.5850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.9586 -19.1725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.6731 -19.5850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.3875 -19.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1020 -19.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2441 -20.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6731 -20.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9586 -18.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 2 0 0 0 0
2 8 2 0 0 0 0
5 9 1 0 0 0 0
4 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 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 0 0 0 0
12 17 1 1 0 0 0
14 18 1 1 0 0 0
13 19 1 6 0 0 0
M END
> <DATABASE_ID>
YMDB00765
> <DATABASE_NAME>
YMDB
> <SMILES>
NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1
> <INCHI_KEY>
XKQZIXVJVUPORE-RPDRRWSUSA-N
> <FORMULA>
C9H16N4O6
> <MOLECULAR_WEIGHT>
276.2465
> <EXACT_MASS>
276.106984264
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
25.817806028191033
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-amino-6-{[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
> <ALOGPS_LOGP>
-2.44
> <JCHEM_LOGP>
-4.389022046999999
> <ALOGPS_LOGS>
-1.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.634784897543604
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.47601881113622
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7435879201365787
> <JCHEM_POLAR_SURFACE_AREA>
177.17
> <JCHEM_REFRACTIVITY>
71.48459999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.43e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-arpd
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00765
> <GENERIC_NAME>
5-Amino-6-(D-ribitylamino)uracil
> <SYNONYMS>
4-(1-D-Ribitylamino)-5-amino-2,6-dihydroxypyrimidine; 5-amino-2,6-dioxo-4-ribitylaminopyrimidine; 5-Amino-6-(1-D-ribitylamino)uracil; 5-amino-6-(D-ribitylamino)uracil; 5-amino-6-ribitylamino-2,4-(1H,3H)pyrimidinedione; 5-Amino-6-ribitylaminouracil; 5-arpd; 6-(1-D-Ribitylamino)-5-amino-2,4-dihydroxypyrimidine; 6-(1-D-Ribitylamino)-5-aminouracil
$$$$