[6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate

C21H26FN5O6 — CID 137160891

IUPAC[6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate
SMILESC=CC1(COC(=O)C(C)C)OC2C(n3cnc4c(=O)[nH]c(N)nc43)C2(F)C1OC(=O)C(C)C
InChIInChI=1S/C21H26FN5O6/c1-6-20(7-31-16(29)9(2)3)18(32-17(30)10(4)5)21(22)12(13(21)33-20)27-8-24-11-14(27)25-19(23)26-15(11)28/h6,8-10,12-13,18H,1,7H2,2-5H3,(H3,23,25,26,28)
InChIKeyXSPVNYOFEGPLAM-UHFFFAOYSA-N
MW463.47 g/mol
LogP1.06
Rot. Bonds7

About [6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate

[6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate (PubChem CID 137160891) has the molecular formula C21H26FN5O6 and a molecular weight of 463.47 g/mol. Its IUPAC name is [6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate
PubChem CID137160891
Molecular FormulaC21H26FN5O6
Molecular Weight463.47 g/mol
Exact Mass463.19
IUPAC Name[6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate
SMILESC=CC1(COC(=O)C(C)C)OC2C(n3cnc4c(=O)[nH]c(N)nc43)C2(F)C1OC(=O)C(C)C
InChIInChI=1S/C21H26FN5O6/c1-6-20(7-31-16(29)9(2)3)18(32-17(30)10(4)5)21(22)12(13(21)33-20)27-8-24-11-14(27)25-19(23)26-15(11)28/h6,8-10,12-13,18H,1,7H2,2-5H3,(H3,23,25,26,28)
InChIKeyXSPVNYOFEGPLAM-UHFFFAOYSA-N
XLogP1.06
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 136635729
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879
[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164881927
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate
CID 175465566
2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137062315
2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
CID 135399651
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate
CID 139467278
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 129149400
2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
CID 135513100
2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxy-3,3-dimethyloxolan-2-yl]-1H-purin-6-one
CID 137282437
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate
CID 139474417

Frequently Asked Questions

What is the IUPAC name of [6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate?
The IUPAC name of [6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate (CID 137160891) is [6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate?
The canonical SMILES for [6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate is C=CC1(COC(=O)C(C)C)OC2C(n3cnc4c(=O)[nH]c(N)nc43)C2(F)C1OC(=O)C(C)C.
What is the InChIKey of [6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate?
The InChIKey is XSPVNYOFEGPLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O6/c1-6-20(7-31-16(29)9(2)3)18(32-17(30)10(4)5)21(22)12(13(21)33-20)27-8-24-11-14(27)25-19(23)26-15(11)28/h6,8-10,12-13,18H,1,7H2,2-5H3,(H3,23,25,26,28).
What are the key properties of [6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate?
[6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate has a molecular weight of 463.47 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 137160891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).