| Entry |
B01431 |
| Name |
5-Amino-6-(5'-phosphoribosylamino)uracil; 5-Amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate; 5-Amino-6-(5-phosphoribosylamino)uracil |
| Formula |
C9H15N4O9P |
| Weight |
354.058 |
| Canonical SMILES |
C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO[P@](=O)([OH-])O[C@@H](CCC(=O)[OH-])C(=O)[OH-])[C@@H](O)[C@H]2O)cc1)[C@H]3[C@H](C)Nc4nc(N)[nH]c(=O)c4N3C=O |
| InChI |
1/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-41,43-45,47,49H,7-11H2,1-2H3,(H4,32,34,35,36,46)/q-3/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 |
| COMPOUND |
C01268 |
|
| Formal charge |
-3
|
| Weight |
801.676
|
| LogP(o/w) |
-3.267
|
| SlogP |
-7.91223
|
| LogS |
-3.09317
|
| SMR |
17.5951
|
| TPSA (A2) |
364.32
|
| Number of rings |
4
|
| Number of atoms |
97
|
| Chiral atoms |
12
|
| H-bond acceptor |
12
|
| H-bond donor |
9
|
| Acidic atoms |
6
|
| Basic atoms |
0
|
| Aromatic atoms |
6
|
| Heavy atoms |
55
|
| Number of bonds |
100
|
| Single bonds |
88
|
| Rotatable single bonds |
20
|
| Double bonds |
6
|
| Triple bonds |
0
|
| Aromatic bonds |
6
|
|
| Volume (A3) |
676.875
|
| ASA (A2) |
1164.11
|
| VSA (A2) |
761.259
|
| Density |
1.18885
|
| Diameter |
30
|
| Dipole (debye) |
0
|
| Globularity |
0.0317649
|
| Potential energy (kcal/mol) |
29.8797
|
| angle bend energy |
64.6759
|
| electrostatic energy |
-193.43
|
| non-bond energy |
-103.277
|
| out-of-plane energy |
0.261024
|
| solvation energy |
-506.499
|
| bond stretch-bend energy |
-7.20903
|
| torsion energy |
41.2296
|
| Van del Waals energy |
90.1537
|
|
