[[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C21H35N4O8P — CID 147759056

IUPAC[[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(CC/C=C/COc1cc(N)nc(N)n1)OCOC(=O)C(C)(C)C
InChIInChI=1S/C21H35N4O8P/c1-20(2,3)17(26)30-13-32-34(28,33-14-31-18(27)21(4,5)6)11-9-7-8-10-29-16-12-15(22)24-19(23)25-16/h7-8,12H,9-11,13-14H2,1-6H3,(H4,22,23,24,25)/b8-7+
InChIKeyHDRVGAUIWLDFCS-BQYQJAHWSA-N
MW502.51 g/mol
LogP3.29
Rot. Bonds12

About [[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 147759056) has the molecular formula C21H35N4O8P and a molecular weight of 502.51 g/mol. Its IUPAC name is [[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID147759056
Molecular FormulaC21H35N4O8P
Molecular Weight502.51 g/mol
Exact Mass502.22
IUPAC Name[[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(CC/C=C/COc1cc(N)nc(N)n1)OCOC(=O)C(C)(C)C
InChIInChI=1S/C21H35N4O8P/c1-20(2,3)17(26)30-13-32-34(28,33-14-31-18(27)21(4,5)6)11-9-7-8-10-29-16-12-15(22)24-19(23)25-16/h7-8,12H,9-11,13-14H2,1-6H3,(H4,22,23,24,25)/b8-7+
InChIKeyHDRVGAUIWLDFCS-BQYQJAHWSA-N
XLogP3.29
TPSA175.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 147759056) is [[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(CC/C=C/COc1cc(N)nc(N)n1)OCOC(=O)C(C)(C)C.
What is the InChIKey of [[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is HDRVGAUIWLDFCS-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H35N4O8P/c1-20(2,3)17(26)30-13-32-34(28,33-14-31-18(27)21(4,5)6)11-9-7-8-10-29-16-12-15(22)24-19(23)25-16/h7-8,12H,9-11,13-14H2,1-6H3,(H4,22,23,24,25)/b8-7+.
What are the key properties of [[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 502.51 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 147759056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).