(2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C23H24ClN5O4 — CID 175768610

IUPAC(2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CCC5(C=c6ccccc6=C5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H24ClN5O4/c24-22-26-19(28-7-5-23(6-8-28)9-13-3-1-2-4-14(13)10-23)16-20(27-22)29(12-25-16)21-18(32)17(31)15(11-30)33-21/h1-4,9-10,12,15,17-18,21,30-32H,5-8,11H2/t15-,17-,18-,21-/m1/s1
InChIKeyVEWWVPMNPGEYQR-QTQZEZTPSA-N
MW469.93 g/mol
LogP-0.05
Rot. Bonds3

About (2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 175768610) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID175768610
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name(2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CCC5(C=c6ccccc6=C5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H24ClN5O4/c24-22-26-19(28-7-5-23(6-8-28)9-13-3-1-2-4-14(13)10-23)16-20(27-22)29(12-25-16)21-18(32)17(31)15(11-30)33-21/h1-4,9-10,12,15,17-18,21,30-32H,5-8,11H2/t15-,17-,18-,21-/m1/s1
InChIKeyVEWWVPMNPGEYQR-QTQZEZTPSA-N
XLogP-0.05
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174010479
(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
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(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)-2-[2-chloro-6-(3,3-diphenyl-2H-azepin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 175234468
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,5R)-2-(2-chloro-6-spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-ylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 174010450
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(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
[(4R,6R,6aS)-4-[2-chloro-6-(4-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057756

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(N4CCC5(C=c6ccccc6=C5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VEWWVPMNPGEYQR-QTQZEZTPSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c24-22-26-19(28-7-5-23(6-8-28)9-13-3-1-2-4-14(13)10-23)16-20(27-22)29(12-25-16)21-18(32)17(31)15(11-30)33-21/h1-4,9-10,12,15,17-18,21,30-32H,5-8,11H2/t15-,17-,18-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 469.93 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 175768610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).