N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide

C12H15FN6O4 — CID 134229775

IUPACN-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15FN6O4/c1-4(20)15-2-5-7(21)8(22)11(23-5)19-3-16-6-9(14)17-12(13)18-10(6)19/h3,5,7-8,11,21-22H,2H2,1H3,(H,15,20)(H2,14,17,18)/t5-,7-,8-,11-/m1/s1
InChIKeyGARDOWZVKKLKFJ-IOSLPCCCSA-N
MW326.29 g/mol
LogP-1.70
Rot. Bonds3

About N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide

N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide (PubChem CID 134229775) has the molecular formula C12H15FN6O4 and a molecular weight of 326.29 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide
PubChem CID134229775
Molecular FormulaC12H15FN6O4
Molecular Weight326.29 g/mol
Exact Mass326.11
IUPAC NameN-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15FN6O4/c1-4(20)15-2-5-7(21)8(22)11(23-5)19-3-16-6-9(14)17-12(13)18-10(6)19/h3,5,7-8,11,21-22H,2H2,1H3,(H,15,20)(H2,14,17,18)/t5-,7-,8-,11-/m1/s1
InChIKeyGARDOWZVKKLKFJ-IOSLPCCCSA-N
XLogP-1.70
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide 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)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 175069794
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(phosphorosooxymethyl)oxolane-3,4-diol
CID 118550487
(2R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413284
(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 150284288
[(2R,3S,4S,5S)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 42066898
[(2R,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 58761793
[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 142946479
[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate
CID 71465294

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide (CID 134229775) is N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide is CC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide?
The InChIKey is GARDOWZVKKLKFJ-IOSLPCCCSA-N. The full InChI is InChI=1S/C12H15FN6O4/c1-4(20)15-2-5-7(21)8(22)11(23-5)19-3-16-6-9(14)17-12(13)18-10(6)19/h3,5,7-8,11,21-22H,2H2,1H3,(H,15,20)(H2,14,17,18)/t5-,7-,8-,11-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide?
N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide has a molecular weight of 326.29 g/mol, XLogP of -1.70, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 134229775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).