CHEMBL564435
| Molecular & Flavor Profile | |
|---|---|
| Common name: | CHEMBL564435 |
| IUPAC name: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [2-azidoethoxy(hydroxy)phosphoryl] hydrogen phosphate |
| SMILES: | C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCN=[N+]=[N-])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: | hydroxy compound, alcohol, secondary alcohol, 1, 2-diol, amine, primary amine, primary aromatic amine, azide, phosphoric acid derivative, phosphoric acid ester, aromatic compound, heterocyclic compound |
Entities that contain CHEMBL564435
- This compound is Synthetic
Physicochemical Properties
- Molecular weight: 576.248 g/mol
- HBD count: 6
- HBA count: 19
- Number of rotatable bonds: 12
- Complexity: 973.0
- Topological Polor Surface Area: 283.0 A^2
- Monoisotopic Mass: 576.028 g/mol
- Exact Mass: 576.028 g/mol
- XlogP: -4.3
- Charge: 0 C(coulomb)
- Heavy Atom Count: 36
- 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/C12H19N8O13P3/c13-10-7-11(16-4-15-10)20(5-17-7)12-9(22)8(21)6(31-12)3-30-35(25,26)33-36(27,28)32-34(23,24)29-2-1-18-19-14/h4-6,8-9,12,21-22H,1-3H2,(H,23,24)(H,25,26)(H,27,28)(H2,13,15,16)/t6-,8-,9-,12-/m1/s1
- Volume 3D: 372.4
Nomenclature
- Common name: CHEMBL564435
- IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [2-azidoethoxy(hydroxy)phosphoryl] hydrogen phosphate
- SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCN=[N+]=[N-])O)O
- InChI: InChI=1S/C12H19N8O13P3/c13-10-7-11(16-4-15-10)20(5-17-7)12-9(22)8(21)6(31-12)3-30-35(25,26)33-36(27,28)32-34(23,24)29-2-1-18-19-14/h4-6,8-9,12,21-22H,1-3H2,(H,23,24)(H,25,26)(H,27,28)(H2,13,15,16)/t6-,8-,9-,12-/m1/s1
Description
- Flavor profile: sweet-like
- Functional groups: hydroxy compound, alcohol, secondary alcohol, 1, 2-diol, amine, primary amine, primary aromatic amine, azide, phosphoric acid derivative, phosphoric 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: C12H19N8O13P3
- Molecular composition: C: 0.250, H: 0.033, N: 0.194, O: 0.361, P: 0.161
- Number of atoms: 36
ADMET Properties
- ADMET Solubility: -6.15
- ADMET Solubility Level: 1.0
- ADMET BBB Level: 4.0
- ADMET EXT Hepatotoxic: 6.13428
- ADMET EXT Hepatotoxic prediction md: True
-
ADMET EXT Hepatotoxic applicability:
OPS PC3 out of range. Value: 7.4337. Training min, max, SD, explained variance: -6.1313, 7.1658, 2.261, 0.0637.
Unknown FCFP_2 feature: 13: [*]=[N-]
Unknown FCFP_2 feature: -1623794309: [*]C([*])N=[N+]=[*]
Unknown FCFP_2 feature: 1601641541: [*]N=[N+]=[N-]
Unknown FCFP_2 feature: 1311280392: [*]=[N+]=[N-] - ADMET EXT Hepatotoxic applicability md: 13.4947
- ADMET EXT Hepatotoxic applicability mdpvalue: 1.4949000000000002e-07
- ADMET Absorption Level: 3.0
- ADMET EXT PPB: -33.323
- ADMET EXT PPB prediction: False
-
ADMET EXT PPB applicability:
OPS PC4 out of range. Value: -6.3339. Training min, max, SD, explained variance: -6.3132, 7.1486, 2.357, 0.0459.
Unknown FCFP_2 feature: 1281526724: [*]OP(=O)(O)O[*] - ADMET EXT PPB applicability md: 16.3219
- ADMET EXT PPB applicability mdpvalue: 1.9780000000000003e-10
- ADMET unknown AlogP98: 2.0
- ADMET AlogP98: -1.847
- ADMET PSA 2D: 300.56
2D/3D Properties
- Number of atoms: 36
- Molecular formula: C12H19N8O13P3
- Molecular composition: C: 0.250, H: 0.033, N: 0.194, O: 0.361, P: 0.161
- Molecular mass: 576.028 g/mol
- Energy: 246.99 Kcal/M
- AlogP: -1.724
- LogD: -6.233
- Molecular Solubilty: 2.006
-
pKa:
1.4
2.04
3.69
4.55 - Number of aromatic bonds: 10
- Number of aromatic rings: 2
- Number of H acceptor: 19
- Number of H acceptor lipinski: 21
- Number of H donor: 6
- Number of H donor lipinski: 7
- Number of H bonds: 0
- Number of rings: 3
- Surface area(SA): 508.64 A^2
- Molecular SASA(Solvent accessible SA): 695.1619999999999 A^2
- Radius of gyration: 3.97065 A
- Molecular 3D SASA: 636.8430000000001 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.