Mrv1652309042000222D
31 32 0 0 1 0 999 V2000
16.6783 -8.1241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5032 -8.1241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7582 -7.3395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0908 -6.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4233 -7.3395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4031 -6.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7088 -6.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9944 -7.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1933 -8.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9882 -8.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6887 -6.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6887 -5.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4031 -4.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1176 -5.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1176 -6.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8381 -6.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4031 -4.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1694 -7.3395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.3444 -7.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5193 -7.3395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.6944 -7.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1694 -6.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1694 -8.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5193 -6.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5193 -8.1653 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
10.9799 -6.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2654 -7.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5658 -6.9354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
8.8613 -6.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1609 -7.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9858 -6.2078 0.0000 C 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 1 0 0 0 0
1 5 1 0 0 0 0
3 6 1 1 0 0 0
5 7 1 1 0 0 0
7 8 1 0 0 0 0
1 9 1 6 0 0 0
2 10 1 6 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
6 15 1 0 0 0 0
15 16 2 0 0 0 0
13 17 1 0 0 0 0
8 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
M CHG 2 25 -1 28 1
M END
> <DATABASE_ID>
YMDB00090
> <DATABASE_NAME>
YMDB
> <SMILES>
C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
> <INCHI_KEY>
RZZPDXZPRHQOCG-OJAKKHQRSA-N
> <FORMULA>
C14H26N4O11P2
> <MOLECULAR_WEIGHT>
488.324
> <EXACT_MASS>
488.107330718
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
42.53836461969057
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphono)oxy]ethyl}trimethylazanium
> <ALOGPS_LOGP>
-1.38
> <JCHEM_LOGP>
-7.108613166138413
> <ALOGPS_LOGS>
-1.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.2590685279371496
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.849943564850884
> <JCHEM_PKA_STRONGEST_BASIC>
-0.032166359698345914
> <JCHEM_POLAR_SURFACE_AREA>
213.49999999999997
> <JCHEM_REFRACTIVITY>
113.58389999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.99e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[2-({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphono}oxy)ethyl]trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00090
> <GENERIC_NAME>
Citicoline
> <SYNONYMS>
Audes; CDP-choline; Cereb; Choline 5'-cytidine diphosphate; Choline cytidine diphosphate; Citicholine; Citicoline; Citidoline; Citifar; Colite; Corenalin; Cyscholin; Cytidine 5-diphosphate-trihydrogen; Cytidine 5'-(choline diphosphate); Cytidine 5'-(cholinyl pyrophosphate); Cytidine 5'-diphosphate choline; Cytidine 5'-diphosphocholine; Cytidine choline diphosphate; Cytidine diphosphate choline; Cytidine diphosphate choline ester; Cytidine diphosphocholine; Cytidine diphosphorylcholine; cytidine-5' diphosphocholine; cytidine-5'-pyrophosphate-hydroxycholine; Cytidoline; Difosfocin; Emicholine F; Ensign; Haocolin; Hornbest; Neucolis; Nicholin; Nicolin; Niticolin; P-hydroxide[2-(trimethylammonio)ethyl] ester; Reagin; Recofnan; Recognan; Rexort; Sintoclar; Somazina; Somazine; Suncholin
$$$$