9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine

C22H35ClN4O4 — CID 154452540

IUPAC9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine
SMILESCC(C)COC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OCC(C)C)[C@@H]1OCC(C)C
InChIInChI=1S/C22H35ClN4O4/c1-13(2)7-28-10-16-18(29-8-14(3)4)19(30-9-15(5)6)22(31-16)27-12-26-17-20(23)24-11-25-21(17)27/h11-16,18-19,22H,7-10H2,1-6H3/t16-,18-,19-,22-/m1/s1
InChIKeyMPPFEOPOQPPWSS-WGQQHEPDSA-N
MW455.00 g/mol
LogP4.13
Rot. Bonds11

About 9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine

9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine (PubChem CID 154452540) has the molecular formula C22H35ClN4O4 and a molecular weight of 455.00 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine
PubChem CID154452540
Molecular FormulaC22H35ClN4O4
Molecular Weight455.00 g/mol
Exact Mass454.23
IUPAC Name9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine
SMILESCC(C)COC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OCC(C)C)[C@@H]1OCC(C)C
InChIInChI=1S/C22H35ClN4O4/c1-13(2)7-28-10-16-18(29-8-14(3)4)19(30-9-15(5)6)22(31-16)27-12-26-17-20(23)24-11-25-21(17)27/h11-16,18-19,22H,7-10H2,1-6H3/t16-,18-,19-,22-/m1/s1
InChIKeyMPPFEOPOQPPWSS-WGQQHEPDSA-N
XLogP4.13
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine with MolForge

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Related Compounds

6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine
CID 89338624
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine
CID 89338423
[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(6-chloropurin-9-yl)oxolan-2-yl]methanol
CID 174009285
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
9-[4-methoxy-3-(2-methoxyethoxy)-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 76759659
6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine
CID 89338530

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine?
The IUPAC name of 9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine (CID 154452540) is 9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine?
The canonical SMILES for 9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine is CC(C)COC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OCC(C)C)[C@@H]1OCC(C)C.
What is the InChIKey of 9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine?
The InChIKey is MPPFEOPOQPPWSS-WGQQHEPDSA-N. The full InChI is InChI=1S/C22H35ClN4O4/c1-13(2)7-28-10-16-18(29-8-14(3)4)19(30-9-15(5)6)22(31-16)27-12-26-17-20(23)24-11-25-21(17)27/h11-16,18-19,22H,7-10H2,1-6H3/t16-,18-,19-,22-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine?
9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine has a molecular weight of 455.00 g/mol, XLogP of 4.13, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine is sourced from PubChem (CID 154452540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).