Ceatdp
| Molecular & Flavor Profile | |
|---|---|
| Common name: | Ceatdp |
| IUPAC name: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] 2-cyanoethyl hydrogen phosphate |
| SMILES: | C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=S)(O)OP(=O)(O)OCCC#N)O)O |
| CAS: | 81655-27-8 |
| Flavor Profile: | sweet-like |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | hydroxy compound, alcohol, secondary alcohol, 1, 2-diol, amine, primary amine, primary aromatic amine, carbonitrile, phosphoric acid derivative, phosphoric acid ester, thiophosphoric acid derivative, thiophosphoric acid ester, aromatic compound, heterocyclic compound |
Entities that contain Ceatdp
- This compound is Synthetic
Physicochemical Properties
- Molecular weight: 496.328 g/mol
- HBD count: 5
- HBA count: 15
- Number of rotatable bonds: 9
- Complexity: 788.0
- Topological Polor Surface Area: 260.0 A^2
- Monoisotopic Mass: 496.033 g/mol
- Exact Mass: 496.033 g/mol
- XlogP: -2.7
- Charge: 0 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/C13H18N6O9P2S/c14-2-1-3-25-29(22,23)28-30(24,31)26-4-7-9(20)10(21)13(27-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1,3-4H2,(H,22,23)(H,24,31)(H2,15,16,17)/t7-,9-,10-,13-,30?/m1/s1
- Volume 3D: 332.3
Nomenclature
- Common name: Ceatdp
- IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] 2-cyanoethyl hydrogen phosphate
- CAS numbers: 81655-27-8
- SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=S)(O)OP(=O)(O)OCCC#N)O)O
- InChI: InChI=1S/C13H18N6O9P2S/c14-2-1-3-25-29(22,23)28-30(24,31)26-4-7-9(20)10(21)13(27-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1,3-4H2,(H,22,23)(H,24,31)(H2,15,16,17)/t7-,9-,10-,13-,30?/m1/s1
Description
- Flavor profile: sweet-like
- Functional groups: hydroxy compound, alcohol, secondary alcohol, 1, 2-diol, amine, primary amine, primary aromatic amine, carbonitrile, phosphoric acid derivative, phosphoric acid ester, thiophosphoric acid derivative, thiophosphoric acid ester, aromatic compound, heterocyclic compound
- Sweet classification: Sweet-like
- Bitter compound: No
Natural Occurence
- Occurrence summary: Synthetic
- Source entity count: 0
Composition
- Molecular formula: C13H18N6O9P2S
- Molecular composition: C: 0.315, H: 0.037, N: 0.169, O: 0.290, P: 0.125, S: 0.065
- Number of atoms: 31
ADMET Properties
- ADMET Solubility: -3.8939999999999997
- ADMET Solubility Level: 3.0
- ADMET BBB Level: 4.0
- ADMET EXT Hepatotoxic: 7.207610000000001
- ADMET EXT Hepatotoxic prediction md: True
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 12.0354
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.000139862
- ADMET Absorption Level: 3.0
- ADMET EXT PPB: -29.7227
- ADMET EXT PPB prediction: False
-
ADMET EXT PPB applicability:
All properties and OPS components are within expected ranges.
Unknown FCFP_2 feature: 1281526724: [*]OP(=O)(O)O[*] - ADMET EXT PPB applicability md: 14.8098
- ADMET EXT PPB applicability mdpvalue: 1.8881599999999997e-06
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: -1.037
- ADMET PSA 2D: 224.889
2D/3D Properties
- Number of atoms: 31
- Molecular formula: C13H18N6O9P2S
- Molecular composition: C: 0.315, H: 0.037, N: 0.169, O: 0.290, P: 0.125, S: 0.065
- Molecular mass: 496.033 g/mol
- Energy: 135.76 Kcal/M
- AlogP: -1.3219999999999998
- LogD: -2.7960000000000003
- Molecular Solubilty: -1.115
-
pKa:
2.32
3.69 - Number of aromatic bonds: 10
- Number of aromatic rings: 2
- Number of H acceptor: 15
- Number of H acceptor lipinski: 15
- Number of H donor: 5
- Number of H donor lipinski: 6
- Number of H bonds: 0
- Number of rings: 3
- Surface area(SA): 452.68 A^2
- Molecular SASA(Solvent accessible SA): 635.331 A^2
- Radius of gyration: 3.5087900000000003 A
- Molecular 3D SASA: 563.7090000000001 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.