[(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol

C12H15FIN5O2 — CID 144829065

IUPAC[(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol
SMILESCC1C[C@](CO)(CF)OC1n1cnc2c(NI)ncnc21
InChIInChI=1S/C12H15FIN5O2/c1-7-2-12(3-13,4-20)21-11(7)19-6-17-8-9(18-14)15-5-16-10(8)19/h5-7,11,20H,2-4H2,1H3,(H,15,16,18)/t7?,11?,12-/m1/s1
InChIKeyOYAUDTKUIBKOQJ-BEUCVMACSA-N
MW407.19 g/mol
LogP1.84
Rot. Bonds4

About [(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol

[(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol (PubChem CID 144829065) has the molecular formula C12H15FIN5O2 and a molecular weight of 407.19 g/mol. Its IUPAC name is [(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol
PubChem CID144829065
Molecular FormulaC12H15FIN5O2
Molecular Weight407.19 g/mol
Exact Mass407.03
IUPAC Name[(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol
SMILESCC1C[C@](CO)(CF)OC1n1cnc2c(NI)ncnc21
InChIInChI=1S/C12H15FIN5O2/c1-7-2-12(3-13,4-20)21-11(7)19-6-17-8-9(18-14)15-5-16-10(8)19/h5-7,11,20H,2-4H2,1H3,(H,15,16,18)/t7?,11?,12-/m1/s1
InChIKeyOYAUDTKUIBKOQJ-BEUCVMACSA-N
XLogP1.84
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.19
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

[(2S,4R,5R)-5-(6-aminopurin-9-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methanol
CID 144766812
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
(2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 24885223
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-methylpurin-6-amine
CID 20669899
(2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol
CID 57120091
[(2R,3S,5S)-5-(fluoromethyl)-2-(hydroxymethyl)-5-[6-[[(E)-4-[[9-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6-methyl-7-[oxo(sulfanyl)phosphaniumyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 166841366

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol?
The IUPAC name of [(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol (CID 144829065) is [(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol?
The canonical SMILES for [(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol is CC1C[C@](CO)(CF)OC1n1cnc2c(NI)ncnc21.
What is the InChIKey of [(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol?
The InChIKey is OYAUDTKUIBKOQJ-BEUCVMACSA-N. The full InChI is InChI=1S/C12H15FIN5O2/c1-7-2-12(3-13,4-20)21-11(7)19-6-17-8-9(18-14)15-5-16-10(8)19/h5-7,11,20H,2-4H2,1H3,(H,15,16,18)/t7?,11?,12-/m1/s1.
What are the key properties of [(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol?
[(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol has a molecular weight of 407.19 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(fluoromethyl)-5-[6-(iodoamino)purin-9-yl]-4-methyloxolan-2-yl]methanol is sourced from PubChem (CID 144829065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).