[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate

C12H14FN5O5 — CID 142946479

IUPAC[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(F)nc21
InChIInChI=1S/C12H14FN5O5/c1-4(20)22-8-7(21)5(2-19)23-11(8)18-3-15-6-9(14)16-12(13)17-10(6)18/h3,5,7-8,11,19,21H,2H2,1H3,(H2,14,16,17)/t5-,7-,8+,11-/m1/s1
InChIKeyVXRIDPKNVIZLQW-ICQCTTRCSA-N
MW327.27 g/mol
LogP-1.27
Rot. Bonds3

About [(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate

[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 142946479) has the molecular formula C12H14FN5O5 and a molecular weight of 327.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID142946479
Molecular FormulaC12H14FN5O5
Molecular Weight327.27 g/mol
Exact Mass327.10
IUPAC Name[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(F)nc21
InChIInChI=1S/C12H14FN5O5/c1-4(20)22-8-7(21)5(2-19)23-11(8)18-3-15-6-9(14)16-12(13)17-10(6)18/h3,5,7-8,11,19,21H,2H2,1H3,(H2,14,16,17)/t5-,7-,8+,11-/m1/s1
InChIKeyVXRIDPKNVIZLQW-ICQCTTRCSA-N
XLogP-1.27
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate with MolForge

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Related Compounds

2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58233823
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 175069794
N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide
CID 134229775
[(1R,2R,4R,5R)-4-(6-amino-2-fluoropurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 102084711
(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid
CID 174676571
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(phosphorosooxymethyl)oxolane-3,4-diol
CID 118550487
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione
CID 174589258
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 118466014

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate (CID 142946479) is [(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(F)nc21.
What is the InChIKey of [(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is VXRIDPKNVIZLQW-ICQCTTRCSA-N. The full InChI is InChI=1S/C12H14FN5O5/c1-4(20)22-8-7(21)5(2-19)23-11(8)18-3-15-6-9(14)16-12(13)17-10(6)18/h3,5,7-8,11,19,21H,2H2,1H3,(H2,14,16,17)/t5-,7-,8+,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 327.27 g/mol, XLogP of -1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 142946479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).