About [4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
[4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 601506) has the molecular formula C28H37N7O7
and a molecular weight of 583.65 g/mol. Its IUPAC name is [4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate.
Molecular Properties
| Compound Name | [4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate |
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| PubChem CID | 601506 |
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| Molecular Formula | C28H37N7O7 |
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| Molecular Weight | 583.65 g/mol |
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| Exact Mass | 583.28 |
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| IUPAC Name | [4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate |
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| SMILES | COc1ccc(CC(C(=O)NC2C(COC(C)=O)OC(n3cnc4c(N(C)C)ncnc43)C2OC(C)=O)N(C)C)cc1 |
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| InChI | InChI=1S/C28H37N7O7/c1-16(36)40-13-21-22(32-27(38)20(33(3)4)12-18-8-10-19(39-7)11-9-18)24(41-17(2)37)28(42-21)35-15-31-23-25(34(5)6)29-14-30-26(23)35/h8-11,14-15,20-22,24,28H,12-13H2,1-7H3,(H,32,38) |
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| InChIKey | YPUHQDLHCNCHDE-UHFFFAOYSA-N |
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| XLogP | 0.95 |
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| TPSA | 150.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.65 |
| LogP ≤ 5 | 0.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
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Frequently Asked Questions
What is the IUPAC name of [4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate (CID 601506) is [4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate is COc1ccc(CC(C(=O)NC2C(COC(C)=O)OC(n3cnc4c(N(C)C)ncnc43)C2OC(C)=O)N(C)C)cc1.
What is the InChIKey of [4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is YPUHQDLHCNCHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O7/c1-16(36)40-13-21-22(32-27(38)20(33(3)4)12-18-8-10-19(39-7)11-9-18)24(41-17(2)37)28(42-21)35-15-31-23-25(34(5)6)29-14-30-26(23)35/h8-11,14-15,20-22,24,28H,12-13H2,1-7H3,(H,32,38).
What are the key properties of [4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?
[4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 583.65 g/mol, XLogP of 0.95, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-[[2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 601506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).