[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C16H23FN6O6 — CID 164882070

IUPAC[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@@]1(F)O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23FN6O6/c1-7(2)8(18)14(27)28-4-15(17)10(25)11(26)16(3-24,29-15)23-6-22-9-12(19)20-5-21-13(9)23/h5-8,10-11,24-26H,3-4,18H2,1-2H3,(H2,19,20,21)/t8-,10-,11+,15+,16+/m0/s1
InChIKeyZZXNSOYDGFMIEE-JBDNWTIWSA-N
MW414.39 g/mol
LogP-2.00
Rot. Bonds6

About [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 164882070) has the molecular formula C16H23FN6O6 and a molecular weight of 414.39 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID164882070
Molecular FormulaC16H23FN6O6
Molecular Weight414.39 g/mol
Exact Mass414.17
IUPAC Name[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@@]1(F)O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23FN6O6/c1-7(2)8(18)14(27)28-4-15(17)10(25)11(26)16(3-24,29-15)23-6-22-9-12(19)20-5-21-13(9)23/h5-8,10-11,24-26H,3-4,18H2,1-2H3,(H2,19,20,21)/t8-,10-,11+,15+,16+/m0/s1
InChIKeyZZXNSOYDGFMIEE-JBDNWTIWSA-N
XLogP-2.00
TPSA191.86 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 5-2.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164881879
[(2S,3S,5S)-5-(6-aminopurin-9-yl)-5-cyano-2-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 164881843
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
1-[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]ethanone
CID 175262953
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]-2-methylpropanoic acid
CID 138675385
[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164881927
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide
CID 145099504
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(2,2-diphenylethyl)-5-methyloxolane-3,4-diol
CID 70401201
[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 67536616
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
1-[(3R,4S,5R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-methylpropan-1-one
CID 57270283
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 164882070) is [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC[C@@]1(F)O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is ZZXNSOYDGFMIEE-JBDNWTIWSA-N. The full InChI is InChI=1S/C16H23FN6O6/c1-7(2)8(18)14(27)28-4-15(17)10(25)11(26)16(3-24,29-15)23-6-22-9-12(19)20-5-21-13(9)23/h5-8,10-11,24-26H,3-4,18H2,1-2H3,(H2,19,20,21)/t8-,10-,11+,15+,16+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 414.39 g/mol, XLogP of -2.00, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 164882070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).