(1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol

C12H16FN5O3 — CID 25113695

IUPAC(1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol
SMILESC[C@@]1(O)[C@@H](CO)C[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H]1O
InChIInChI=1S/C12H16FN5O3/c1-12(21)5(3-19)2-6(8(12)20)18-4-15-7-9(14)16-11(13)17-10(7)18/h4-6,8,19-21H,2-3H2,1H3,(H2,14,16,17)/t5-,6-,8+,12-/m1/s1
InChIKeyVTHTZBHCMWMZLP-ZZENGJLHSA-N
MW297.29 g/mol
LogP-0.79
Rot. Bonds2

About (1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol (PubChem CID 25113695) has the molecular formula C12H16FN5O3 and a molecular weight of 297.29 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol
PubChem CID25113695
Molecular FormulaC12H16FN5O3
Molecular Weight297.29 g/mol
Exact Mass297.12
IUPAC Name(1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol
SMILESC[C@@]1(O)[C@@H](CO)C[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H]1O
InChIInChI=1S/C12H16FN5O3/c1-12(21)5(3-19)2-6(8(12)20)18-4-15-7-9(14)16-11(13)17-10(7)18/h4-6,8,19-21H,2-3H2,1H3,(H2,14,16,17)/t5-,6-,8+,12-/m1/s1
InChIKeyVTHTZBHCMWMZLP-ZZENGJLHSA-N
XLogP-0.79
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol with MolForge

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Related Compounds

(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563
trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide
CID 174067120
CID 155596833
CID 155596833
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 170212867
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
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
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-fluorooxolan-2-yl]methanol
CID 57318996
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(1-fluoroethyl)-2-(hydroxymethyl)oxolan-3-ol
CID 169213006
[(2S)-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 153392880
(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58233823

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol (CID 25113695) is (1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol is C[C@@]1(O)[C@@H](CO)C[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol?
The InChIKey is VTHTZBHCMWMZLP-ZZENGJLHSA-N. The full InChI is InChI=1S/C12H16FN5O3/c1-12(21)5(3-19)2-6(8(12)20)18-4-15-7-9(14)16-11(13)17-10(7)18/h4-6,8,19-21H,2-3H2,1H3,(H2,14,16,17)/t5-,6-,8+,12-/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol has a molecular weight of 297.29 g/mol, XLogP of -0.79, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol is sourced from PubChem (CID 25113695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).