[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate

C20H28FN5O5 — CID 54108791

IUPAC[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C20H28FN5O5/c1-19(2,3)17(27)29-7-10-13(31-18(28)20(4,5)6)11(21)16(30-10)26-9-25-12-14(22)23-8-24-15(12)26/h8-11,13,16H,7H2,1-6H3,(H2,22,23,24)/t10-,11-,13-,16-/m1/s1
InChIKeyNFPVEGBTAPVOMO-QQHRNGFRSA-N
MW437.47 g/mol
LogP2.19
Rot. Bonds4

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 54108791) has the molecular formula C20H28FN5O5 and a molecular weight of 437.47 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID54108791
Molecular FormulaC20H28FN5O5
Molecular Weight437.47 g/mol
Exact Mass437.21
IUPAC Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C20H28FN5O5/c1-19(2,3)17(27)29-7-10-13(31-18(28)20(4,5)6)11(21)16(30-10)26-9-25-12-14(22)23-8-24-15(12)26/h8-11,13,16H,7H2,1-6H3,(H2,22,23,24)/t10-,11-,13-,16-/m1/s1
InChIKeyNFPVEGBTAPVOMO-QQHRNGFRSA-N
XLogP2.19
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 102155655
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate
CID 11610450
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]methanol
CID 174057752
[(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate
CID 71475421
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate
CID 151295644
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 59289290
methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate
CID 174010666
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 138705702
[(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate
CID 140517474

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 54108791) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NFPVEGBTAPVOMO-QQHRNGFRSA-N. The full InChI is InChI=1S/C20H28FN5O5/c1-19(2,3)17(27)29-7-10-13(31-18(28)20(4,5)6)11(21)16(30-10)26-9-25-12-14(22)23-8-24-15(12)26/h8-11,13,16H,7H2,1-6H3,(H2,22,23,24)/t10-,11-,13-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 437.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 54108791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).