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Peramivir
CAS: 229614-55-5 | C15H28N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
229614-55-5
Molecular Formula:
C15H28N4O4
Molecular Mass:
328.41 g/mol
Names and Synonyms:
Peramivir
Cyclopentanecarboxylic acid, 3-[(1S)-1-(acetylamino)-2-ethylbutyl]-4-[(aminoiminomethyl)amino]-2-hydroxy-, (1S,2S,3R,4R)-
(1S,2S,3R,4R)-3-[(1S)-1-(Acetylamino)-2-ethylbutyl]-4-[(aminoiminomethyl)amino]-2-hydroxycyclopentanecarboxylic acid
RWJ 270201
BCX 1812
Peramivir
Rapiacta
(1S,2S,3R,4R)-3-((1S)-1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
(1S,2S,3S,4R)-3-((1S)-1-Acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
Rapivab
Alpivab
Identifiers:
SMILES:
CCC(CC)[C@H](N=C(C)O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChI:
InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/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 | 328.41 g/mol | CAS Common Chemistry |
| 328.41300000000007 g/mol | RDKit | |
| 328.21105537600005 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CC(NC(=N)N)C(C1O)C(NC(=O)C)C(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XRQDFNLINLXZLB-CKIKVBCHSA-N | CAS Common Chemistry |
| Name | Peramivir | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 152.02000000000004 Ų | RDKit |
| LogP | 0.7008700000000014 | RDKit |
| Molar Refractivity | 87.67520000000003 | RDKit |
