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Molecule
Cyclopentanecarboxylic Acid, 3-[(1S)-1-(Acetylamino)-2-Ethylbutyl]-4-[(Aminoiminomethyl)Amino]-2-Hydroxy-, Hydrate (1:3), (1S,2S,3R,4R)-
CAS: 1041434-82-5 · C15H34N4O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1041434-82-5
- Molecular Formula
- C15H34N4O7
- Molecular Mass
- 382.46 g/mol
Identifiers
CAS Registry Number
1041434-82-5
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.O.O.O
InChI Key
RFUCJKFZFXNIGB-ZBBHRWOZSA-N
InChI
InChI=1S/C15H28N4O4.3H2O/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);3*1H2/t9-,10+,11+,12-,13+;;;/m0.../s1
Names and Synonyms
- Cyclopentanecarboxylic Acid, 3-[(1S)-1-(Acetylamino)-2-Ethylbutyl]-4-[(Aminoiminomethyl)Amino]-2-Hydroxy-, Hydrate (1:3), (1S,2S,3R,4R)- Systematic Name
- Cyclopentanecarboxylic acid, 3-[(1S)-1-(acetylamino)-2-ethylbutyl]-4-[(aminoiminomethyl)amino]-2-hydroxy-, hydrate (1:3), (1S,2S,3R,4R)- Synonym
- Peramivir trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.46 g/mol | CAS Common Chemistry |
| 382.4580000000002 g/mol | RDKit | |
| 382.458 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CC(NC(=N)N)C(C1O)C(NC(=O)C)C(CC)CC.O | CAS Common Chemistry |
| InChI | InChI=1S/C15H28N4O4.3H2O/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);3*1H2/t9-,10+,11+,12-,13+;;;/m0.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RFUCJKFZFXNIGB-ZBBHRWOZSA-N | CAS Common Chemistry |
| Name | Cyclopentanecarboxylic acid, 3-[(1S)-1-(acetylamino)-2-ethylbutyl]-4-[(aminoiminomethyl)amino]-2-hydroxy-, hydrate (1:3), (1S,2S,3R,4R)- | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 246.52000000000004 Ų | RDKit |
| 246.52 Ų | RDKit | |
| LogP | -1.773229999999997 | RDKit |
| -1.7732 | RDKit | |
| Molar Refractivity | 98.51660000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 382.24274942799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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 = 382.46 g/mol. Edit any field — others recompute live.
