6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine

C29H49ClN4O6 — CID 89338624

IUPAC6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine
SMILESCCCCOC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C29H49ClN4O6/c1-6-10-14-36-18-21-23(37-15-11-7-2)24(38-16-12-8-3)25(39-17-13-9-4)26(35-5)29(40-21)34-20-33-22-27(30)31-19-32-28(22)34/h19-21,23-26,29H,6-18H2,1-5H3/t21-,23-,24+,25-,26-,29-/m1/s1
InChIKeyYZWVSHRBNFLJLI-UDEAPPIESA-N
MW585.19 g/mol
LogP5.76
Rot. Bonds19

About 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine

6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine (PubChem CID 89338624) has the molecular formula C29H49ClN4O6 and a molecular weight of 585.19 g/mol. Its IUPAC name is 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine.

Molecular Properties

Compound Name6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine
PubChem CID89338624
Molecular FormulaC29H49ClN4O6
Molecular Weight585.19 g/mol
Exact Mass584.33
IUPAC Name6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine
SMILESCCCCOC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C29H49ClN4O6/c1-6-10-14-36-18-21-23(37-15-11-7-2)24(38-16-12-8-3)25(39-17-13-9-4)26(35-5)29(40-21)34-20-33-22-27(30)31-19-32-28(22)34/h19-21,23-26,29H,6-18H2,1-5H3/t21-,23-,24+,25-,26-,29-/m1/s1
InChIKeyYZWVSHRBNFLJLI-UDEAPPIESA-N
XLogP5.76
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.19
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine
CID 89338423
6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine
CID 89338530
9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine
CID 154452540
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 67644397
[3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 91131378
9-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 56634843
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
CID 123825290
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine?
The IUPAC name of 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine (CID 89338624) is 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine.
What is the SMILES notation for 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine?
The canonical SMILES for 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine is CCCCOC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine?
The InChIKey is YZWVSHRBNFLJLI-UDEAPPIESA-N. The full InChI is InChI=1S/C29H49ClN4O6/c1-6-10-14-36-18-21-23(37-15-11-7-2)24(38-16-12-8-3)25(39-17-13-9-4)26(35-5)29(40-21)34-20-33-22-27(30)31-19-32-28(22)34/h19-21,23-26,29H,6-18H2,1-5H3/t21-,23-,24+,25-,26-,29-/m1/s1.
What are the key properties of 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine?
6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine has a molecular weight of 585.19 g/mol, XLogP of 5.76, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine is sourced from PubChem (CID 89338624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).