Mrv1652307092019182D
28 29 0 0 0 0 999 V2000
-2.6678 1.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8751 1.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4054 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 0.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0262 -0.3105 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.7429 0.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4637 -0.2981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 0.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -0.2981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 -1.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 -1.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6110 -1.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4393 -1.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3264 -1.5514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6071 -0.3116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6071 -1.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 -1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1781 -1.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1781 -0.3116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7887 -0.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 0.0936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2012 0.8782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3762 0.8782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1213 0.0936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 14 2 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
18 23 1 0 0 0 0
22 23 1 0 0 0 0
18 16 2 0 0 0 0
20 17 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
26 1 1 6 0 0 0
25 23 1 1 0 0 0
28 3 1 1 0 0 0
27 2 1 6 0 0 0
M END
> <DATABASE_ID>
YMDB00389
> <DATABASE_NAME>
YMDB
> <SMILES>
NCCOP(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/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1
> <INCHI_KEY>
WVIMUEUQJFPNDK-PEBGCTIMSA-N
> <FORMULA>
C11H20N4O11P2
> <MOLECULAR_WEIGHT>
446.2442
> <EXACT_MASS>
446.060380526
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
37.43584891825323
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
> <ALOGPS_LOGP>
-1.71
> <JCHEM_LOGP>
-4.126623927949734
> <ALOGPS_LOGS>
-1.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.5490577422693175
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7663510536433256
> <JCHEM_PKA_STRONGEST_BASIC>
9.998799418056006
> <JCHEM_POLAR_SURFACE_AREA>
237.67999999999995
> <JCHEM_REFRACTIVITY>
100.13519999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.32e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00389
> <GENERIC_NAME>
CDP-Ethanolamine
> <SYNONYMS>
cdp ethanolamine; CDP-ethanolamine; CDPethanolamine; cytidine diphosphate ethanolamine
$$$$