(2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C21H21ClFN5O4 — CID 169057714

IUPAC(2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CC5(Cc6cccc(F)c6C5)C4)nc(Cl)nc32)C(O)[C@H]1O
InChIInChI=1S/C21H21ClFN5O4/c22-20-25-17(27-7-21(8-27)4-10-2-1-3-12(23)11(10)5-21)14-18(26-20)28(9-24-14)19-16(31)15(30)13(6-29)32-19/h1-3,9,13,15-16,19,29-31H,4-8H2/t13-,15+,16?,19-/m1/s1
InChIKeyVJJIXBAYLBFCOA-VXSJHCPZSA-N
MW461.88 g/mol
LogP0.84
Rot. Bonds3

About (2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 169057714) has the molecular formula C21H21ClFN5O4 and a molecular weight of 461.88 g/mol. Its IUPAC name is (2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID169057714
Molecular FormulaC21H21ClFN5O4
Molecular Weight461.88 g/mol
Exact Mass461.13
IUPAC Name(2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CC5(Cc6cccc(F)c6C5)C4)nc(Cl)nc32)C(O)[C@H]1O
InChIInChI=1S/C21H21ClFN5O4/c22-20-25-17(27-7-21(8-27)4-10-2-1-3-12(23)11(10)5-21)14-18(26-20)28(9-24-14)19-16(31)15(30)13(6-29)32-19/h1-3,9,13,15-16,19,29-31H,4-8H2/t13-,15+,16?,19-/m1/s1
InChIKeyVJJIXBAYLBFCOA-VXSJHCPZSA-N
XLogP0.84
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412
(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59035052
(2R,3R,4S,5R)-2-[2-chloro-6-(6-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 169057765
(2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 175768610
(2R,3R,4S,5R)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 175234468
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174010479
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(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,5R)-5-[2-chloro-6-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 169057681
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 169057714) is (2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(N4CC5(Cc6cccc(F)c6C5)C4)nc(Cl)nc32)C(O)[C@H]1O.
What is the InChIKey of (2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VJJIXBAYLBFCOA-VXSJHCPZSA-N. The full InChI is InChI=1S/C21H21ClFN5O4/c22-20-25-17(27-7-21(8-27)4-10-2-1-3-12(23)11(10)5-21)14-18(26-20)28(9-24-14)19-16(31)15(30)13(6-29)32-19/h1-3,9,13,15-16,19,29-31H,4-8H2/t13-,15+,16?,19-/m1/s1.
What are the key properties of (2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 461.88 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-[2-chloro-6-(4-fluorospiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 169057714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).