About [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate
[1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate (PubChem CID 59553002) has the molecular formula C18H28N4O7
and a molecular weight of 412.44 g/mol. Its IUPAC name is [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate.
Molecular Properties
| Compound Name | [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate |
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| PubChem CID | 59553002 |
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| Molecular Formula | C18H28N4O7 |
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| Molecular Weight | 412.44 g/mol |
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| Exact Mass | 412.20 |
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| IUPAC Name | [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate |
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| SMILES | CC(OC(=O)C(N)C(C)C)C(=O)OCC1OC(n2ccc(N)nc2=O)CC1CO |
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| InChI | InChI=1S/C18H28N4O7/c1-9(2)15(20)17(25)28-10(3)16(24)27-8-12-11(7-23)6-14(29-12)22-5-4-13(19)21-18(22)26/h4-5,9-12,14-15,23H,6-8,20H2,1-3H3,(H2,19,21,26) |
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| InChIKey | MCOIKIICJAKHAJ-UHFFFAOYSA-N |
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| XLogP | -0.82 |
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| TPSA | 168.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 412.44 |
| LogP ≤ 5 | -0.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate?
The IUPAC name of [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate (CID 59553002) is [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate?
The canonical SMILES for [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate is CC(OC(=O)C(N)C(C)C)C(=O)OCC1OC(n2ccc(N)nc2=O)CC1CO.
What is the InChIKey of [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate?
The InChIKey is MCOIKIICJAKHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O7/c1-9(2)15(20)17(25)28-10(3)16(24)27-8-12-11(7-23)6-14(29-12)22-5-4-13(19)21-18(22)26/h4-5,9-12,14-15,23H,6-8,20H2,1-3H3,(H2,19,21,26).
What are the key properties of [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate?
[1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate has a molecular weight of 412.44 g/mol, XLogP of -0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 59553002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).