[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate

C23H33FN6O6 — CID 166531487

IUPAC[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate
SMILESCCC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@H](COC(=O)CC(C)C)[C@@H](OC(=O)CC)[C@@]3(C)F)c2n1
InChIInChI=1S/C23H33FN6O6/c1-7-14(31)27-22-28-19(25-6)17-20(29-22)30(11-26-17)21-23(5,24)18(36-15(32)8-2)13(35-21)10-34-16(33)9-12(3)4/h11-13,18,21H,7-10H2,1-6H3,(H2,25,27,28,29,31)/t13-,18-,21-,23-/m1/s1
InChIKeyVXXMMSOSQABKSK-HSJLABSHSA-N
MW508.55 g/mol
LogP2.75
Rot. Bonds10

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

[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate (PubChem CID 166531487) has the molecular formula C23H33FN6O6 and a molecular weight of 508.55 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate
PubChem CID166531487
Molecular FormulaC23H33FN6O6
Molecular Weight508.55 g/mol
Exact Mass508.24
IUPAC Name[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate
SMILESCCC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@H](COC(=O)CC(C)C)[C@@H](OC(=O)CC)[C@@]3(C)F)c2n1
InChIInChI=1S/C23H33FN6O6/c1-7-14(31)27-22-28-19(25-6)17-20(29-22)30(11-26-17)21-23(5,24)18(36-15(32)8-2)13(35-21)10-34-16(33)9-12(3)4/h11-13,18,21H,7-10H2,1-6H3,(H2,25,27,28,29,31)/t13-,18-,21-,23-/m1/s1
InChIKeyVXXMMSOSQABKSK-HSJLABSHSA-N
XLogP2.75
TPSA146.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate with MolForge

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Related Compounds

[(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
[(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)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate
CID 167334580
[(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
[(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate
CID 167258831
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate
CID 169299220
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
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122527459
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
[(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
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate
CID 169299280
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate
CID 166530844

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate?
The IUPAC name of [(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) is [(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate is CCC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@H](COC(=O)CC(C)C)[C@@H](OC(=O)CC)[C@@]3(C)F)c2n1.
What is the InChIKey of [(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate?
The InChIKey is VXXMMSOSQABKSK-HSJLABSHSA-N. The full InChI is InChI=1S/C23H33FN6O6/c1-7-14(31)27-22-28-19(25-6)17-20(29-22)30(11-26-17)21-23(5,24)18(36-15(32)8-2)13(35-21)10-34-16(33)9-12(3)4/h11-13,18,21H,7-10H2,1-6H3,(H2,25,27,28,29,31)/t13-,18-,21-,23-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate?
[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate has a molecular weight of 508.55 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 166531487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).