[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate

C20H29FN6O5 — CID 166531568

IUPAC[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@](C)(F)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C20H29FN6O5/c1-6-12(28)30-8-11-15(32-13(29)7-10(2)3)20(4,21)18(31-11)27-9-24-14-16(23-5)25-19(22)26-17(14)27/h9-11,15,18H,6-8H2,1-5H3,(H3,22,23,25,26)/t11-,15-,18-,20-/m1/s1
InChIKeyWFOLIBTVKJMTCN-LPURBKTKSA-N
MW452.49 g/mol
LogP1.99
Rot. Bonds8

About [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate

[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate (PubChem CID 166531568) has the molecular formula C20H29FN6O5 and a molecular weight of 452.49 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate
PubChem CID166531568
Molecular FormulaC20H29FN6O5
Molecular Weight452.49 g/mol
Exact Mass452.22
IUPAC Name[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@](C)(F)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C20H29FN6O5/c1-6-12(28)30-8-11-15(32-13(29)7-10(2)3)20(4,21)18(31-11)27-9-24-14-16(23-5)25-19(22)26-17(14)27/h9-11,15,18H,6-8H2,1-5H3,(H3,22,23,25,26)/t11-,15-,18-,20-/m1/s1
InChIKeyWFOLIBTVKJMTCN-LPURBKTKSA-N
XLogP1.99
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate
CID 166531487
[(2S,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-(4-methyl-2-oxopentyl)oxolan-2-yl]methyl acetate
CID 170059111
[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166531280
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate
CID 169299220
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate
CID 166530844
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-sulfanylidenephosphanium
CID 139294658
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-methoxycarbonyloxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156841754
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-3-[(4-nitrophenyl)methoxy]oxolan-2-yl]methanol
CID 163889104
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
CID 155655538
[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl propanoate
CID 167258822
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate
CID 134222729

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate (CID 166531568) is [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate is CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@](C)(F)[C@@H]1OC(=O)CC(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate?
The InChIKey is WFOLIBTVKJMTCN-LPURBKTKSA-N. The full InChI is InChI=1S/C20H29FN6O5/c1-6-12(28)30-8-11-15(32-13(29)7-10(2)3)20(4,21)18(31-11)27-9-24-14-16(23-5)25-19(22)26-17(14)27/h9-11,15,18H,6-8H2,1-5H3,(H3,22,23,25,26)/t11-,15-,18-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate?
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate has a molecular weight of 452.49 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 166531568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).