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Guanosine 5′-(Trihydrogen Diphosphate), P′-D-Mannopyranosyl Ester, Disodium Salt
CAS: 103301-73-1 | C16H25N5Na2O16P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103301-73-1
Molecular Formula:
C16H25N5Na2O16P2
Molecular Mass:
651.32 g/mol
Names and Synonyms:
Guanosine 5′-(Trihydrogen Diphosphate), P′-D-Mannopyranosyl Ester, Disodium Salt
Guanosine 5′-(trihydrogen diphosphate), P′-D-mannopyranosyl ester, disodium salt
Identifiers:
SMILES:
N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1.[Na].[Na]
InChI:
InChI=1S/C16H25N5O16P2.2Na/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15;;/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28);;/t4-,5-,7-,8-,9+,10-,11+,14-,15?;;/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 | 651.32 g/mol | CAS Common Chemistry |
| 651.3230000000003 g/mol | RDKit | |
| 651.0566915399999 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1N=C(N)NC2=C1N=CN2C3OC(COP(=O)(O)OP(=O)(O)OC4OC(CO)C(O)C(O)C4O)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C16H25N5O16P2.2Na/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15;;/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28);;/t4-,5-,7-,8-,9+,10-,11+,14-,15?;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IZBFRNWGUZSXEG-NJLPRVPTSA-N | CAS Common Chemistry |
| Name | Guanosine 5′-(trihydrogen diphosphate), P′-D-mannopyranosyl ester, disodium salt | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 332.71 Ų | RDKit |
| LogP | -5.147429999999992 | RDKit |
| Molar Refractivity | 128.36960000000002 | RDKit |
