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Molecule
Motesanib Diphosphate
CAS: 857876-30-3 · C22H26N5O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 857876-30-3
- Molecular Formula
- C22H26N5O5P
- Molecular Mass
- 471.45 g/mol
Identifiers
CAS Registry Number
857876-30-3
SMILES
CC1(C)CNc2cc(N=C(O)c3cccnc3NCc3ccncc3)ccc21.O=P(O)(O)O
InChI Key
UJMNMHXUOCSCFT-UHFFFAOYSA-N
InChI
InChI=1S/C22H23N5O.H3O4P/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15;1-5(2,3)4/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28);(H3,1,2,3,4)
Names and Synonyms
- Motesanib Diphosphate Common Name
- 3-Pyridinecarboxamide, N-(2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-[(4-pyridinylmethyl)amino]-, phosphate (1:2) Synonym
- Motesanib diphosphate Synonym
- AMG 706 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 471.45 g/mol | CAS Common Chemistry |
| 471.4540000000001 g/mol | RDKit | |
| 471.454 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C2C(=C1)NCC2(C)C)C3=CC=CN=C3NCC=4C=CN=CC4.O=P(O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C22H23N5O.H3O4P/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15;1-5(2,3)4/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28);(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=UJMNMHXUOCSCFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Motesanib diphosphate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 160.19 Ų | RDKit |
| 172.72 Ų | chempirical lib | |
| LogP | 3.499500000000003 | RDKit |
| 3.4995 | RDKit | |
| Molar Refractivity | 126.84710000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2273 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 471.16715556199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 471.45 g/mol. Edit any field — others recompute live.
