[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C17H21FN6O4 — CID 165383480

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C17H21FN6O4/c1-4-17(6-25)9(27-15(26)11(19)8(2)3)5-10(28-17)24-7-21-12-13(20)22-16(18)23-14(12)24/h1,7-11,25H,5-6,19H2,2-3H3,(H2,20,22,23)/t9-,10+,11-,17+/m0/s1
InChIKeyBROLGHBZUBYBDK-VZVWNTEVSA-N
MW392.39 g/mol
LogP-0.27
Rot. Bonds5

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 165383480) has the molecular formula C17H21FN6O4 and a molecular weight of 392.39 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID165383480
Molecular FormulaC17H21FN6O4
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C17H21FN6O4/c1-4-17(6-25)9(27-15(26)11(19)8(2)3)5-10(28-17)24-7-21-12-13(20)22-16(18)23-14(12)24/h1,7-11,25H,5-6,19H2,2-3H3,(H2,20,22,23)/t9-,10+,11-,17+/m0/s1
InChIKeyBROLGHBZUBYBDK-VZVWNTEVSA-N
XLogP-0.27
TPSA151.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate
CID 156644130
[(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate
CID 164828744
[5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 175210364
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
CID 155685198
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
CID 155685084
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 167586343
cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 166026851
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate
CID 166026746
[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate
CID 172707003

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 165383480) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate is C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is BROLGHBZUBYBDK-VZVWNTEVSA-N. The full InChI is InChI=1S/C17H21FN6O4/c1-4-17(6-25)9(27-15(26)11(19)8(2)3)5-10(28-17)24-7-21-12-13(20)22-16(18)23-14(12)24/h1,7-11,25H,5-6,19H2,2-3H3,(H2,20,22,23)/t9-,10+,11-,17+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 392.39 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 165383480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).