[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate

C27H36FN5O6 — CID 167223683

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate
SMILESC#C[C@]1(COC(=O)OCCC(CC)(CC)CC=C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C27H36FN5O6/c1-7-11-26(8-2,9-3)12-13-36-25(35)37-15-27(10-4)18(38-23(34)17(5)6)14-19(39-27)33-16-30-20-21(29)31-24(28)32-22(20)33/h4,7,16-19H,1,8-9,11-15H2,2-3,5-6H3,(H2,29,31,32)/t18-,19+,27+/m0/s1
InChIKeyDLOAUMNGLYIIPK-DSNGTPCMSA-N
MW545.61 g/mol
LogP4.33
Rot. Bonds12

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate (PubChem CID 167223683) has the molecular formula C27H36FN5O6 and a molecular weight of 545.61 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate
PubChem CID167223683
Molecular FormulaC27H36FN5O6
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate
SMILESC#C[C@]1(COC(=O)OCCC(CC)(CC)CC=C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C27H36FN5O6/c1-7-11-26(8-2,9-3)12-13-36-25(35)37-15-27(10-4)18(38-23(34)17(5)6)14-19(39-27)33-16-30-20-21(29)31-24(28)32-22(20)33/h4,7,16-19H,1,8-9,11-15H2,2-3,5-6H3,(H2,29,31,32)/t18-,19+,27+/m0/s1
InChIKeyDLOAUMNGLYIIPK-DSNGTPCMSA-N
XLogP4.33
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3,3-diethylhex-5-enyl carbonate
CID 167223673
[(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate
CID 164828744
[(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate
CID 164828753
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165383480
[5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 175210364
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
CID 155685198
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
CID 155685084
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 155596913
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate
CID 166026746
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate
CID 156861149

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate (CID 167223683) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate is C#C[C@]1(COC(=O)OCCC(CC)(CC)CC=C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate?
The InChIKey is DLOAUMNGLYIIPK-DSNGTPCMSA-N. The full InChI is InChI=1S/C27H36FN5O6/c1-7-11-26(8-2,9-3)12-13-36-25(35)37-15-27(10-4)18(38-23(34)17(5)6)14-19(39-27)33-16-30-20-21(29)31-24(28)32-22(20)33/h4,7,16-19H,1,8-9,11-15H2,2-3,5-6H3,(H2,29,31,32)/t18-,19+,27+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate has a molecular weight of 545.61 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 167223683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).