Back to Search
Inosinic Acid
CAS: 131-99-7 | C10H13N4O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131-99-7
Molecular Formula:
C10H13N4O8P
Molecular Mass:
348.21 g/mol
Names and Synonyms:
Inosinic Acid
5′-Inosinic acid
5′-IMP
IMP
Inosine 5′-monophosphate
Inosine 5′-phosphate
Inosinic acid
Inosine-5′-monophosphoric acid
Inosine 5′-(dihydrogen phosphate)
[3,4-Dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
[3,4-Dihydroxy-5-(6-hydroxypurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
Identifiers:
SMILES:
O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.21 g/mol | CAS Common Chemistry |
| 348.208 g/mol | RDKit | |
| 348.047100006 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Inosinic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1N=CNC2=C1N=CN2C3OC(COP(=O)(O)O)C(O)C3O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-N | CAS Common Chemistry |
| Name | Inosinic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 180.28 Ų | RDKit |
| LogP | -1.7396000000000003 | RDKit |
| Molar Refractivity | 70.9075 | RDKit |
