Inosinic acid
| Molecular & Flavor Profile | |
|---|---|
| Common name: | Inosinic acid |
| IUPAC name: | [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate |
| SMILES: | C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O |
| CAS: | 131-99-7, 30918-54-8 |
| Flavor Profile: | odorless |
| 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, oxo(het)arene, phosphoric acid derivative, phosphoric acid ester, aromatic compound, heterocyclic compound |
Entities that contain Inosinic acid
- Origin of this compound is unknown
Physicochemical Properties
- Molecular weight: 348.208 g/mol
- HBD count: 5
- HBA count: 9
- Number of rotatable bonds: 4
- Complexity: 555.0
- Topological Polor Surface Area: 176.0 A^2
- Monoisotopic Mass: 348.047 g/mol
- Exact Mass: 348.047 g/mol
- XlogP: -3.7
- Charge: 0 C(coulomb)
- Heavy Atom Count: 23
- 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/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
- Volume 3D: 231.5
Nomenclature
- Common name: Inosinic acid
- IUPAC name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
- CAS numbers: 131-99-7, 30918-54-8
- SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O
- InChI: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Description
- Flavor profile: odorless
- FooDB flavor profile: odorless
- Functional groups: hydroxy compound, alcohol, secondary alcohol, 1, 2-diol, oxo(het)arene, phosphoric acid derivative, phosphoric acid ester, aromatic compound, heterocyclic compound
- Bitter compound: No
Natural Occurence
- Occurrence summary: No curated occurrence record
- Source entity count: 0
Composition
- Molecular formula: C10H13N4O8P
- Molecular composition: C: 0.345, H: 0.038, N: 0.161, O: 0.368, P: 0.089
- Number of atoms: 23
ADMET Properties
- ADMET Solubility: -0.941
- ADMET Solubility Level: 4.0
- ADMET BBB Level: 4.0
- ADMET EXT Hepatotoxic: -1.35194
- ADMET EXT Hepatotoxic prediction md: True
-
ADMET EXT Hepatotoxic applicability:
All properties and OPS components are within expected ranges.
Unknown FCFP_2 feature: 472180098: [*]OP(=O)(O)O - ADMET EXT Hepatotoxic applicability md: 10.2977
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.0452112
- ADMET Absorption Level: 3.0
- ADMET EXT PPB: -24.0861
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 13.502
- ADMET EXT PPB applicability mdpvalue: 0.000872539
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: -2.134
- ADMET PSA 2D: 176.46599999999998
2D/3D Properties
- Number of atoms: 23
- Molecular formula: C10H13N4O8P
- Molecular composition: C: 0.345, H: 0.038, N: 0.161, O: 0.368, P: 0.089
- Molecular mass: 348.04699999999997 g/mol
- Energy: 82.48 Kcal/M
- AlogP: -2.32
- LogD: -3.775
- Molecular Solubilty: -0.027000000000000003
-
pKa:
2.53
4.55
5.6
8.31 - Number of aromatic bonds: 5
- Number of aromatic rings: 1
- Number of H acceptor: 11
- Number of H acceptor lipinski: 12
- Number of H donor: 5
- Number of H donor lipinski: 5
- Number of H bonds: 0
- Number of rings: 3
- Surface area(SA): 304.53 A^2
- Molecular SASA(Solvent accessible SA): 486.241 A^2
- Radius of gyration: 3.03936 A
- Molecular 3D SASA: 463.449 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.