[(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate

C18H26FN5O4 — CID 174002082

IUPAC[(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)O[C@H]1[C@H](n2cnc3c(N)nc(F)nc32)CO[C@]1(C)CO
InChIInChI=1S/C18H26FN5O4/c1-5-6-17(2,3)15(26)28-12-10(7-27-18(12,4)8-25)24-9-21-11-13(20)22-16(19)23-14(11)24/h9-10,12,25H,5-8H2,1-4H3,(H2,20,22,23)/t10-,12+,18-/m1/s1
InChIKeyHJSPNJRHEWXLOY-GDAOTKPNSA-N
MW395.44 g/mol
LogP1.61
Rot. Bonds6

About [(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate

[(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate (PubChem CID 174002082) has the molecular formula C18H26FN5O4 and a molecular weight of 395.44 g/mol. Its IUPAC name is [(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate
PubChem CID174002082
Molecular FormulaC18H26FN5O4
Molecular Weight395.44 g/mol
Exact Mass395.20
IUPAC Name[(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)O[C@H]1[C@H](n2cnc3c(N)nc(F)nc32)CO[C@]1(C)CO
InChIInChI=1S/C18H26FN5O4/c1-5-6-17(2,3)15(26)28-12-10(7-27-18(12,4)8-25)24-9-21-11-13(20)22-16(19)23-14(11)24/h9-10,12,25H,5-8H2,1-4H3,(H2,20,22,23)/t10-,12+,18-/m1/s1
InChIKeyHJSPNJRHEWXLOY-GDAOTKPNSA-N
XLogP1.61
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate with MolForge

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Related Compounds

[(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 166754173
(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563
trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide
CID 174067120
(1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol
CID 25113695
[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 142946479
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(1-fluoroethyl)-2-(hydroxymethyl)oxolan-3-ol
CID 169213006
tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate
CID 156644130
[(3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-fluorooxolan-3-yl]methanol
CID 70294458
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 170212867
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate
CID 167019984
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165383480
CID 155596833
CID 155596833

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate?
The IUPAC name of [(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate (CID 174002082) is [(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate.
What is the SMILES notation for [(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate?
The canonical SMILES for [(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)O[C@H]1[C@H](n2cnc3c(N)nc(F)nc32)CO[C@]1(C)CO.
What is the InChIKey of [(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate?
The InChIKey is HJSPNJRHEWXLOY-GDAOTKPNSA-N. The full InChI is InChI=1S/C18H26FN5O4/c1-5-6-17(2,3)15(26)28-12-10(7-27-18(12,4)8-25)24-9-21-11-13(20)22-16(19)23-14(11)24/h9-10,12,25H,5-8H2,1-4H3,(H2,20,22,23)/t10-,12+,18-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate?
[(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate has a molecular weight of 395.44 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate is sourced from PubChem (CID 174002082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).