[(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

C24H35FN6O6 — CID 166531280

IUPAC[(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
SMILESCNc1nc(NC(=O)C(C)C)nc2c1ncn2[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@]1(C)F
InChIInChI=1S/C24H35FN6O6/c1-11(2)19(32)30-23-28-17(26-8)15-18(29-23)31(10-27-15)22-24(7,25)16(37-21(34)13(5)6)14(36-22)9-35-20(33)12(3)4/h10-14,16,22H,9H2,1-8H3,(H2,26,28,29,30,32)/t14-,16-,22-,24-/m1/s1
InChIKeyFARQTZMWZZGARF-KDTJFOSMSA-N
MW522.58 g/mol
LogP2.86
Rot. Bonds9

About [(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

[(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 (PubChem CID 166531280) has the molecular formula C24H35FN6O6 and a molecular weight of 522.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166531280
Molecular FormulaC24H35FN6O6
Molecular Weight522.58 g/mol
Exact Mass522.26
IUPAC Name[(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
SMILESCNc1nc(NC(=O)C(C)C)nc2c1ncn2[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@]1(C)F
InChIInChI=1S/C24H35FN6O6/c1-11(2)19(32)30-23-28-17(26-8)15-18(29-23)31(10-27-15)22-24(7,25)16(37-21(34)13(5)6)14(36-22)9-35-20(33)12(3)4/h10-14,16,22H,9H2,1-8H3,(H2,26,28,29,30,32)/t14-,16-,22-,24-/m1/s1
InChIKeyFARQTZMWZZGARF-KDTJFOSMSA-N
XLogP2.86
TPSA146.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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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
[(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
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
[(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
N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 134165836
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate
CID 169299220
[(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
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 140833372
N-[9-[(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 140833331
[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyridinyl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 140638942
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,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 90178721

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CNc1nc(NC(=O)C(C)C)nc2c1ncn2[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@]1(C)F.
What is the InChIKey of [(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?
The InChIKey is FARQTZMWZZGARF-KDTJFOSMSA-N. The full InChI is InChI=1S/C24H35FN6O6/c1-11(2)19(32)30-23-28-17(26-8)15-18(29-23)31(10-27-15)22-24(7,25)16(37-21(34)13(5)6)14(36-22)9-35-20(33)12(3)4/h10-14,16,22H,9H2,1-8H3,(H2,26,28,29,30,32)/t14-,16-,22-,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 522.58 g/mol, XLogP of 2.86, 9 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-(2-methylpropanoylamino)purin-9-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 166531280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).