5'-O-{Hydroxy[(hydroxy{[hydroxy(phosphonooxy) phosphoryl]oxy}phosphoryl)oxy] phosphoryl}thymidine
Formula:C10H18N2O17P4
CAS:10003-95-9
| Property | Value |
| Casrn | 10003-95-9 |
| MolName | 5'-O-{Hydroxy[(hydroxy{[hydroxy(phosphonooxy) phosphoryl]oxy}phosphoryl)oxy] phosphoryl}thymidine |
| MolecularFormula | C10H18N2O17P4 |
| Smiles | CC(C(N1)=O)=CN([C@@H](C2)O[C@H](COP(O)(OP(O)(OP(O)(OP(O)(O)=O)=O)=O)=O)[C@H]2O)C1=O |
| InChI | InChI=1S/C10H18N2O17P4/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(26-8)4-25-31 (19,20)28-33(23,24)29-32(21,22)27-30(16,17) 18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,11,14,15)(H2,16,17,18)/t6-,7+,8-/m0/s1 |
| InChIK | KXJSIJGTZXYYNM-RNJXMRFFSA-N |
| CanonicalSyTyLFy | 73f4b42472ae8bce |
| TotalMolweight | 562.146 |
| Molweight | 562.146 |
| MonoisotopicMass | 561.955601 |
| CLogP | -11.868 |
| CLogS | 3.694 |
| H Acceptors | 19 |
| H Donors | 7 |
| TotalSurfaceArea | 328.93 |
| Relative PSA | 0.72286 |
| PolarSurfaceArea | 324.46 |
| Druglikeness | -25.989 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Molecula Flexibility | 0.73703 |
| Molecular Complexity | 0.85231 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 23 |
| Electronegative Atoms | 23 |
| StereoCenters | 6 |
| Rotatable Bond | 10 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 21 |
| Symmetricatoms | 1 |
| Amides | 2 |
| AcidicOxygens | 5 |
| StereoCon | unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
1 — Click to Load Molecule — 5'-O-{Hydroxy[(hydroxy{[hydroxy(phosphonooxy) phosphoryl]oxy}phosphoryl)oxy] phosphoryl}thymidine | 2 — Click to Load Molecule — 5'-O-{Hydroxy[(hydroxy{[hydroxy(phosphonooxy) phosphoryl]oxy}phosphoryl)oxy] phosphoryl}thymidine
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