Chemical : (2,4-Dihydroxypyrimidin-5-yl)methyl trihydrogen diphosphate
Casrn : 77431-77-7 |
MolName : (2,4-Dihydroxypyrimidin-5-yl)methyl trihydrogen diphosphate |
MolecularFormula : C5H8N2O9P2 |
Smiles : Oc1c(COP(O)(OP(O)(O)=O)=O)cnc(O)n1 |
InChI : InChI=1S/C5H8N2O9P2/c8-4-3(1-6-5(9)7-4)2-15-18(13,14)16-17(10,11)12/h1H,2H2,(H,13,14)(H2,10,11,12)(H2,6,7,8,9) |
InChIK : CHBBVOLNJBUVGQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : e5d1ecec5ef8084b |
TotalMolweight : 302.072 |
Molweight : 302.072 |
MonoisotopicMass : 301.970507 |
CLogP : -6.5137 |
CLogS : 1.956 |
H Acceptors : 11 |
H Donors : 5 |
TotalSurfaceArea : 183.83 |
Relative PSA : 0.76962 |
PolarSurfaceArea : 199.15 |
Druglikeness : -30.271 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.65859 |
Molecular Complexity : 0.63466 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 2 |
AcidicOxygens : 3 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |