ATPgammaS
| Molecular & Flavor Profile | |
|---|---|
| Common name: | ATPgammaS |
| IUPAC name: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] dioxidophosphinothioyl phosphate |
| SMILES: | C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=S)([O-])[O-])O)O |
| CAS: | Not Available |
| Flavor Profile: | sweet-like |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | anion, hydroxy compound, alcohol, secondary alcohol, 1, 2-diol, amine, primary amine, primary aromatic amine, phosphoric acid derivative, phosphoric acid ester, thiophosphoric acid derivative, aromatic compound, heterocyclic compound |
Entities that contain ATPgammaS
- This compound is Synthetic
Physicochemical Properties
- Molecular weight: 519.21 g/mol
- HBD count: 3
- HBA count: 17
- Number of rotatable bonds: 8
- Complexity: 788.0
- Topological Polor Surface Area: 306.0 A^2
- Monoisotopic Mass: 518.942 g/mol
- Exact Mass: 518.942 g/mol
- XlogP: -4.3
- Charge: -4 C(coulomb)
- Heavy Atom Count: 31
- Atom Stereocenter Count: 4
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count: 0
- Bond Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-4/t4-,6-,7-,10-/m1/s1
- Volume 3D: 329.3
Nomenclature
- Common name: ATPgammaS
- IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] dioxidophosphinothioyl phosphate
- SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=S)([O-])[O-])O)O
- InChI: InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-4/t4-,6-,7-,10-/m1/s1
Description
- Flavor profile: sweet-like
- Functional groups: anion, hydroxy compound, alcohol, secondary alcohol, 1, 2-diol, amine, primary amine, primary aromatic amine, phosphoric acid derivative, phosphoric acid ester, thiophosphoric acid derivative, aromatic compound, heterocyclic compound
- Sweet classification: Sweet-like
- Bitter compound: No
Natural Occurence
- Occurrence summary: Synthetic
- Source entity count: 0
Composition
- Molecular formula: C10H12N5O12P3S
- Molecular composition: C: 0.231, H: 0.023, N: 0.135, O: 0.370, P: 0.179, S: 0.062
- Number of atoms: 31
ADMET Properties
- ADMET Solubility: -1.208
- ADMET Solubility Level: 4.0
- ADMET BBB Level: 4.0
- ADMET EXT Hepatotoxic: 4.64175
- ADMET EXT Hepatotoxic prediction md: True
-
ADMET EXT Hepatotoxic applicability:
All properties and OPS components are within expected ranges.
Unknown FCFP_2 feature: 765136266: [O-]P1(=O)O[*][*]O1
Unknown FCFP_2 feature: -1911137778: [*]OP(=O)([O-])[O-] - ADMET EXT Hepatotoxic applicability md: 14.1871
- ADMET EXT Hepatotoxic applicability mdpvalue: 3.48321e-09
- ADMET Absorption Level: 3.0
- ADMET EXT PPB: -28.6189
- ADMET EXT PPB prediction: False
-
ADMET EXT PPB applicability:
OPS PC4 out of range. Value: -6.4729. Training min, max, SD, explained variance: -6.3132, 7.1486, 2.357, 0.0459.
Unknown FCFP_2 feature: 765136266: [O-]P1(=O)O[*][*]O1
Unknown FCFP_2 feature: -1911137778: [*]OP(=O)([O-])[O-] - ADMET EXT PPB applicability md: 18.8434
- ADMET EXT PPB applicability mdpvalue: 8.20074e-19
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: -4.328
- ADMET PSA 2D: 246.827
2D/3D Properties
- Number of atoms: 31
- Molecular formula: C10H12N5O12P3S
- Molecular composition: C: 0.231, H: 0.023, N: 0.135, O: 0.370, P: 0.179, S: 0.062
- Molecular mass: 518.942 g/mol
- Energy: 140.77 Kcal/M
- AlogP: -5.981
- LogD: -4.558
- Molecular Solubilty: 0.401
-
pKa:
0.8
3.69
4.55 - Number of aromatic bonds: 10
- Number of aromatic rings: 2
- Number of H acceptor: 17
- Number of H acceptor lipinski: 17
- Number of H donor: 3
- Number of H donor lipinski: 4
- Number of H bonds: 0
- Number of rings: 3
- Surface area(SA): 454.36 A^2
- Molecular SASA(Solvent accessible SA): 615.048 A^2
- Radius of gyration: 4.073580000000001 A
- Molecular 3D SASA: 597.872 A^2
Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.