[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C15H21FN6O5 — CID 164881927

IUPAC[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@@]1(F)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIInChI=1S/C15H21FN6O5/c1-6(2)9(17)13(25)26-4-15(16)7(23)3-8(27-15)22-5-19-10-11(22)20-14(18)21-12(10)24/h5-9,23H,3-4,17H2,1-2H3,(H3,18,20,21,24)/t7-,8+,9-,15+/m0/s1
InChIKeyWWKRLEBEALGHSI-CRSPLOBGSA-N
MW384.37 g/mol
LogP-0.83
Rot. Bonds5

About [(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 164881927) has the molecular formula C15H21FN6O5 and a molecular weight of 384.37 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID164881927
Molecular FormulaC15H21FN6O5
Molecular Weight384.37 g/mol
Exact Mass384.16
IUPAC Name[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@@]1(F)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIInChI=1S/C15H21FN6O5/c1-6(2)9(17)13(25)26-4-15(16)7(23)3-8(27-15)22-5-19-10-11(22)20-14(18)21-12(10)24/h5-9,23H,3-4,17H2,1-2H3,(H3,18,20,21,24)/t7-,8+,9-,15+/m0/s1
InChIKeyWWKRLEBEALGHSI-CRSPLOBGSA-N
XLogP-0.83
TPSA171.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137037258
[(1R,3S,5S)-5-(2-amino-3-methylbutanoyl)oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclopentyl]methyl 2-amino-3-methylbutanoate
CID 135923084
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934
2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate
CID 139796798
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate
CID 135794693
2-amino-9-[(1R,2S,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135445960
2-amino-9-[(2R,4S,5R)-5-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136644173
2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468005
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879
2-amino-9-[(2R,4S)-5-(fluoromethylidene)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 173342200
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
CID 163202802
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(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) is [(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC[C@@]1(F)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O.
What is the InChIKey of [(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is WWKRLEBEALGHSI-CRSPLOBGSA-N. The full InChI is InChI=1S/C15H21FN6O5/c1-6(2)9(17)13(25)26-4-15(16)7(23)3-8(27-15)22-5-19-10-11(22)20-14(18)21-12(10)24/h5-9,23H,3-4,17H2,1-2H3,(H3,18,20,21,24)/t7-,8+,9-,15+/m0/s1.
What are the key properties of [(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 384.37 g/mol, XLogP of -0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 164881927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).