(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

C22H23ClFN5O4 — CID 169057765

IUPAC(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
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CC5(CCCC5)c5ccc(F)cc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H23ClFN5O4/c23-21-26-18(28-9-22(5-1-2-6-22)12-4-3-11(24)7-13(12)28)15-19(27-21)29(10-25-15)20-17(32)16(31)14(8-30)33-20/h3-4,7,10,14,16-17,20,30-32H,1-2,5-6,8-9H2/t14-,16-,17-,20-/m1/s1
InChIKeyNIIOVDJEYQAJIN-WVSUBDOOSA-N
MW475.91 g/mol
LogP2.19
Rot. Bonds3

About (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

(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 (PubChem CID 169057765) has the molecular formula C22H23ClFN5O4 and a molecular weight of 475.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169057765
Molecular FormulaC22H23ClFN5O4
Molecular Weight475.91 g/mol
Exact Mass475.14
IUPAC Name(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
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CC5(CCCC5)c5ccc(F)cc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H23ClFN5O4/c23-21-26-18(28-9-22(5-1-2-6-22)12-4-3-11(24)7-13(12)28)15-19(27-21)29(10-25-15)20-17(32)16(31)14(8-30)33-20/h3-4,7,10,14,16-17,20,30-32H,1-2,5-6,8-9H2/t14-,16-,17-,20-/m1/s1
InChIKeyNIIOVDJEYQAJIN-WVSUBDOOSA-N
XLogP2.19
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

[(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057819
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 169057909
[[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 169057766
(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412
[[5-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167091930
(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
[(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 174010503
[[(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,4S,5R)-5-[2-chloro-6-(7-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 169057882
(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,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@H]1O[C@@H](n2cnc3c(N4CC5(CCCC5)c5ccc(F)cc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is NIIOVDJEYQAJIN-WVSUBDOOSA-N. The full InChI is InChI=1S/C22H23ClFN5O4/c23-21-26-18(28-9-22(5-1-2-6-22)12-4-3-11(24)7-13(12)28)15-19(27-21)29(10-25-15)20-17(32)16(31)14(8-30)33-20/h3-4,7,10,14,16-17,20,30-32H,1-2,5-6,8-9H2/t14-,16-,17-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.91 g/mol, XLogP of 2.19, 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-(6-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 169057765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).