[(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate

C20H23FIN5O5 — CID 162062552

IUPAC[(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate
SMILESC#C[C@]1(OC(C)=O)[C@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)O[C@](F)(CI)[C@H]1C
InChIInChI=1S/C20H23FIN5O5/c1-7-19(30-12(3)28)11(2)20(21,8-22)31-16(19)27-10-25-13-14(23-9-24-15(13)27)26-17(29)32-18(4,5)6/h1,9-11,16H,8H2,2-6H3,(H,23,24,26,29)/t11-,16+,19+,20+/m0/s1
InChIKeyAHIWKQUHRYSUQC-ZPMCTHNGSA-N
MW559.34 g/mol
LogP3.37
Rot. Bonds4

About [(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate

[(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate (PubChem CID 162062552) has the molecular formula C20H23FIN5O5 and a molecular weight of 559.34 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate
PubChem CID162062552
Molecular FormulaC20H23FIN5O5
Molecular Weight559.34 g/mol
Exact Mass559.07
IUPAC Name[(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate
SMILESC#C[C@]1(OC(C)=O)[C@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)O[C@](F)(CI)[C@H]1C
InChIInChI=1S/C20H23FIN5O5/c1-7-19(30-12(3)28)11(2)20(21,8-22)31-16(19)27-10-25-13-14(23-9-24-15(13)27)26-17(29)32-18(4,5)6/h1,9-11,16H,8H2,2-6H3,(H,23,24,26,29)/t11-,16+,19+,20+/m0/s1
InChIKeyAHIWKQUHRYSUQC-ZPMCTHNGSA-N
XLogP3.37
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate with MolForge

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Related Compounds

tert-butyl N-[9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]carbamate
CID 138675370
tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate
CID 166645589
(2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid
CID 134249241
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 11560506
tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
tert-butyl N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
CID 90737330
tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 165065183
[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate
CID 164575430
[(2R,4R)-5-[6-(cycloheptylamino)purin-9-yl]-4-fluoro-2,3,4-trimethyloxolan-3-yl] acetate
CID 123851529
4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 68987878
4-tert-butyl-N-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70169605

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate (CID 162062552) is [(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate is C#C[C@]1(OC(C)=O)[C@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)O[C@](F)(CI)[C@H]1C.
What is the InChIKey of [(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate?
The InChIKey is AHIWKQUHRYSUQC-ZPMCTHNGSA-N. The full InChI is InChI=1S/C20H23FIN5O5/c1-7-19(30-12(3)28)11(2)20(21,8-22)31-16(19)27-10-25-13-14(23-9-24-15(13)27)26-17(29)32-18(4,5)6/h1,9-11,16H,8H2,2-6H3,(H,23,24,26,29)/t11-,16+,19+,20+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate?
[(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 559.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 162062552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).