About [2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid
[2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid (PubChem CID 24779749) has the molecular formula C22H28N5O14P
and a molecular weight of 617.46 g/mol. Its IUPAC name is [2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid.
Molecular Properties
| Compound Name | [2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid |
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| PubChem CID | 24779749 |
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| Molecular Formula | C22H28N5O14P |
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| Molecular Weight | 617.46 g/mol |
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| Exact Mass | 617.14 |
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| IUPAC Name | [2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid |
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| SMILES | C=CCOC(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)OCC=C.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C18H24N5O10P.C4H4O4/c1-3-6-28-17(24)30-11-32-34(26,33-12-31-18(25)29-7-4-2)13-27-8-5-23-10-22-14-15(19)20-9-21-16(14)23;5-3(6)1-2-4(7)8/h3-4,9-10H,1-2,5-8,11-13H2,(H2,19,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | YFOQNMNJFMBRBC-WLHGVMLRSA-N |
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| XLogP | 1.91 |
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| TPSA | 260.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 17 |
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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 | 617.46 |
| LogP ≤ 5 | 1.91 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid?
The IUPAC name of [2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid (CID 24779749) is [2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid.
What is the SMILES notation for [2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid?
The canonical SMILES for [2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid is C=CCOC(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)OCC=C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of [2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid?
The InChIKey is YFOQNMNJFMBRBC-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H24N5O10P.C4H4O4/c1-3-6-28-17(24)30-11-32-34(26,33-12-31-18(25)29-7-4-2)13-27-8-5-23-10-22-14-15(19)20-9-21-16(14)23;5-3(6)1-2-4(7)8/h3-4,9-10H,1-2,5-8,11-13H2,(H2,19,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of [2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid?
[2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid has a molecular weight of 617.46 g/mol, XLogP of 1.91, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-aminopurin-9-yl)ethoxymethyl-(prop-2-enoxycarbonyloxymethoxy)phosphoryl]oxymethyl prop-2-enyl carbonate;(E)-but-2-enedioic acid is sourced from PubChem (CID 24779749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).