[(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate

C19H25F2N5O5 — CID 136987342

IUPAC[(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
SMILESCC[C@@]1(C(F)F)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C19H25F2N5O5/c1-6-19(17(20)21)9(4)12(30-10(5)27)16(31-19)26-7-22-11-13(26)23-18(25-15(11)29)24-14(28)8(2)3/h7-9,12,16-17H,6H2,1-5H3,(H2,23,24,25,28,29)/t9-,12+,16+,19+/m0/s1
InChIKeyIRPAVSSSSOTZBZ-MOTNJNCNSA-N
MW441.44 g/mol
LogP2.22
Rot. Bonds6

About [(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate

[(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate (PubChem CID 136987342) has the molecular formula C19H25F2N5O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
PubChem CID136987342
Molecular FormulaC19H25F2N5O5
Molecular Weight441.44 g/mol
Exact Mass441.18
IUPAC Name[(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
SMILESCC[C@@]1(C(F)F)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C19H25F2N5O5/c1-6-19(17(20)21)9(4)12(30-10(5)27)16(31-19)26-7-22-11-13(26)23-18(25-15(11)29)24-14(28)8(2)3/h7-9,12,16-17H,6H2,1-5H3,(H2,23,24,25,28,29)/t9-,12+,16+,19+/m0/s1
InChIKeyIRPAVSSSSOTZBZ-MOTNJNCNSA-N
XLogP2.22
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate
CID 137149025
[(2R,3R,4R,5R)-4-acetyloxy-2-[2-(methylamino)-2-oxoethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 172715785
[(3S,5R)-2-acetyloxy-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate;N-[7-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-5-ethyl-5-ethynyl-3-hydroxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl] acetate;[(2R,3S,5R)-5-ethyl-5-ethynyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate;molecular hydrogen
CID 164990522
[(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 158895536
[(2R,3R,5R)-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethanethioic S-acid
CID 161393454
N-[9-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137132549
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155643406
2-[(2R,3R,4R,5R)-4-acetyloxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]acetic acid
CID 174218658
[5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 139320553
N-[9-[(2R,3S,4R,5R)-4-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137315150
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167547603

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate (CID 136987342) is [(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate is CC[C@@]1(C(F)F)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
The InChIKey is IRPAVSSSSOTZBZ-MOTNJNCNSA-N. The full InChI is InChI=1S/C19H25F2N5O5/c1-6-19(17(20)21)9(4)12(30-10(5)27)16(31-19)26-7-22-11-13(26)23-18(25-15(11)29)24-14(28)8(2)3/h7-9,12,16-17H,6H2,1-5H3,(H2,23,24,25,28,29)/t9-,12+,16+,19+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?
[(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 441.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 136987342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).