6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine

C23H25ClN4O5 — CID 58940538

IUPAC6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine
SMILESC[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C23H25ClN4O5/c1-12-16-14(9-29-22(31-16)13-7-5-4-6-8-13)30-21(18-17(12)32-23(2,3)33-18)28-11-27-15-19(24)25-10-26-20(15)28/h4-8,10-12,14,16-18,21-22H,9H2,1-3H3/t12-,14-,16+,17-,18-,21-,22?/m1/s1
InChIKeyIGGZOWFZTCPSQA-HEYNQQNXSA-N
MW472.93 g/mol
LogP3.65
Rot. Bonds2

About 6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine

6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine (PubChem CID 58940538) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is 6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine.

Molecular Properties

Compound Name6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine
PubChem CID58940538
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Name6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine
SMILESC[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C23H25ClN4O5/c1-12-16-14(9-29-22(31-16)13-7-5-4-6-8-13)30-21(18-17(12)32-23(2,3)33-18)28-11-27-15-19(24)25-10-26-20(15)28/h4-8,10-12,14,16-18,21-22H,9H2,1-3H3/t12-,14-,16+,17-,18-,21-,22?/m1/s1
InChIKeyIGGZOWFZTCPSQA-HEYNQQNXSA-N
XLogP3.65
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine?
The IUPAC name of 6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine (CID 58940538) is 6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine.
What is the SMILES notation for 6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine?
The canonical SMILES for 6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine is C[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of 6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine?
The InChIKey is IGGZOWFZTCPSQA-HEYNQQNXSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-12-16-14(9-29-22(31-16)13-7-5-4-6-8-13)30-21(18-17(12)32-23(2,3)33-18)28-11-27-15-19(24)25-10-26-20(15)28/h4-8,10-12,14,16-18,21-22H,9H2,1-3H3/t12-,14-,16+,17-,18-,21-,22?/m1/s1.
What are the key properties of 6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine?
6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine has a molecular weight of 472.93 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine is sourced from PubChem (CID 58940538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).