(1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol

C13H12ClFN4O2 — CID 138678544

IUPAC(1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
SMILESC#C[C@]1(CO)C[C@@H](n2cnc3c(Cl)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C13H12ClFN4O2/c1-2-13(5-20)4-7(3-8(13)21)19-6-16-9-10(14)17-12(15)18-11(9)19/h1,6-8,20-21H,3-5H2/t7-,8-,13+/m0/s1
InChIKeySCVBNOJFIFAARH-UVPNAGLESA-N
MW310.72 g/mol
LogP0.93
Rot. Bonds2

About (1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol

(1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 138678544) has the molecular formula C13H12ClFN4O2 and a molecular weight of 310.72 g/mol. Its IUPAC name is (1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
PubChem CID138678544
Molecular FormulaC13H12ClFN4O2
Molecular Weight310.72 g/mol
Exact Mass310.06
IUPAC Name(1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
SMILESC#C[C@]1(CO)C[C@@H](n2cnc3c(Cl)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C13H12ClFN4O2/c1-2-13(5-20)4-7(3-8(13)21)19-6-16-9-10(14)17-12(15)18-11(9)19/h1,6-8,20-21H,3-5H2/t7-,8-,13+/m0/s1
InChIKeySCVBNOJFIFAARH-UVPNAGLESA-N
XLogP0.93
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
CID 138678526
[9-[5-ethynyl-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]azanide;iridium
CID 169190543
(2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 176809375
[(1S,2S,4R)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-oxo-phenoxyphosphanium
CID 138721937
[(2R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 164595382
(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
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617659
3-(6-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.2.1]octan-8-ol
CID 134844933
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
CID 155596836
(2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxypurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 138678496
(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of (1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol (CID 138678544) is (1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol is C#C[C@]1(CO)C[C@@H](n2cnc3c(Cl)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of (1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is SCVBNOJFIFAARH-UVPNAGLESA-N. The full InChI is InChI=1S/C13H12ClFN4O2/c1-2-13(5-20)4-7(3-8(13)21)19-6-16-9-10(14)17-12(15)18-11(9)19/h1,6-8,20-21H,3-5H2/t7-,8-,13+/m0/s1.
What are the key properties of (1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol?
(1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 310.72 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-4-(6-chloro-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 138678544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).