Chemical Formula: | C12H17N5O4 |
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Molecular Weight: | 295.29 |
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Synonyms: | Entecavir Hydrate; 2-Amino-1,9-Dihydro-9-[(1S,3R,4S)-4-Hydroxy-3-(Hydroxymethyl)-2-Methylenecyclopentyl]-6H-Purin-6-One Monohydrate; Entecavir Hydrate / 2-Amino-1,9-Dihydro-9-[(1S,3R,4S)-4-Hydroxy-3-(Hydroxymethyl)-2-Methylenecyclopentyl]-6H-Purin-6-One Monohydrate; 2-Amino-1,9-Dihydro-9-[(1S,3R,4S)-4-Hydroxy-3-(Hydroxymethyl)-2-Methylenecyclopentyl]-6H-Purin-6-One Monohydrate ,99.9%; 2-Amino-1,9-Dihydro-9-[(1S,3R,4S)-4-Hydroxy-3-(Hydroxymethyl)-2-Methylenecyclopentyl]-6H-Purin-6-One Monohydrate ,99.7%; Entecavir Monohydrate Isomers; 2-Amino-9-[(1S,3R,4S)-4-Hydroxy-3-(Hydroxymethyl)-2-Methylidenecyclopentyl]-6,9-Dihydro-3H-Purin-6-One |
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MDL No.: | MFCD09754448 |
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EINECS / EC No.: | N/A |
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Pubchem CID: | 135526609 |
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IUPAC Name: | 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate |
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Standard InchI: | InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1 |
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InchI Key: | YXPVEXCTPGULBZ-WQYNNSOESA-N |
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SMILES: | C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N.O |
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Appearance: | white crystalline powder |
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Melting Point: | N/A |
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Boiling Point: | 734.2 °C at 760 mmHg |
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Density (Theoretical): | 1.81 |
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