2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol

C14H12ClFN4O4 — CID 155898325

IUPAC2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol
SMILESOCC1OC(n2cnc3c(-c4ccco4)nc(Cl)nc32)C(O)C1F
InChIInChI=1S/C14H12ClFN4O4/c15-14-18-9(6-2-1-3-23-6)10-12(19-14)20(5-17-10)13-11(22)8(16)7(4-21)24-13/h1-3,5,7-8,11,13,21-22H,4H2
InChIKeyFUAYUQXTQUOELP-UHFFFAOYSA-N
MW354.73 g/mol
LogP1.33
Rot. Bonds3

About 2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol

2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 155898325) has the molecular formula C14H12ClFN4O4 and a molecular weight of 354.73 g/mol. Its IUPAC name is 2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol
PubChem CID155898325
Molecular FormulaC14H12ClFN4O4
Molecular Weight354.73 g/mol
Exact Mass354.05
IUPAC Name2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol
SMILESOCC1OC(n2cnc3c(-c4ccco4)nc(Cl)nc32)C(O)C1F
InChIInChI=1S/C14H12ClFN4O4/c15-14-18-9(6-2-1-3-23-6)10-12(19-14)20(5-17-10)13-11(22)8(16)7(4-21)24-13/h1-3,5,7-8,11,13,21-22H,4H2
InChIKeyFUAYUQXTQUOELP-UHFFFAOYSA-N
XLogP1.33
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.73
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-ol
CID 88559441
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166028169
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175232976
(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87600096
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol (CID 155898325) is 2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol is OCC1OC(n2cnc3c(-c4ccco4)nc(Cl)nc32)C(O)C1F.
What is the InChIKey of 2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is FUAYUQXTQUOELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O4/c15-14-18-9(6-2-1-3-23-6)10-12(19-14)20(5-17-10)13-11(22)8(16)7(4-21)24-13/h1-3,5,7-8,11,13,21-22H,4H2.
What are the key properties of 2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol?
2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 354.73 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(furan-2-yl)purin-9-yl]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 155898325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).