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

C28H47ClN4O5 — CID 89338423

IUPAC6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine
SMILESCCCCOC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C28H47ClN4O5/c1-5-9-13-34-18-22-26(37-16-12-8-4)25(36-15-11-7-3)21(35-14-10-6-2)17-23(38-22)33-20-32-24-27(29)30-19-31-28(24)33/h19-23,25-26H,5-18H2,1-4H3/t21-,22+,23+,25+,26+/m0/s1
InChIKeyTXOBUPBLISTXHF-VCILPBCZSA-N
MW555.16 g/mol
LogP6.14
Rot. Bonds18

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

6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine (PubChem CID 89338423) has the molecular formula C28H47ClN4O5 and a molecular weight of 555.16 g/mol. Its IUPAC name is 6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine.

Molecular Properties

Compound Name6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine
PubChem CID89338423
Molecular FormulaC28H47ClN4O5
Molecular Weight555.16 g/mol
Exact Mass554.32
IUPAC Name6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine
SMILESCCCCOC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C28H47ClN4O5/c1-5-9-13-34-18-22-26(37-16-12-8-4)25(36-15-11-7-3)21(35-14-10-6-2)17-23(38-22)33-20-32-24-27(29)30-19-31-28(24)33/h19-23,25-26H,5-18H2,1-4H3/t21-,22+,23+,25+,26+/m0/s1
InChIKeyTXOBUPBLISTXHF-VCILPBCZSA-N
XLogP6.14
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.16
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-fluoro-3-methyloxepan-2-yl]purine
CID 89338530
[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
CID 91374069
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
9-[(2R,3R,4R,5R)-3,4-bis(2-methylpropoxy)-5-(2-methylpropoxymethyl)oxolan-2-yl]-6-chloropurine
CID 154452540
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
(2R,3R,5R,6S,7R)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dibutoxy-7-(butoxymethyl)oxepan-3-ol
CID 89371974
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine
CID 150598800
9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 67644397

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine?
The IUPAC name of 6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine (CID 89338423) is 6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine.
What is the SMILES notation for 6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine?
The canonical SMILES for 6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine is CCCCOC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine?
The InChIKey is TXOBUPBLISTXHF-VCILPBCZSA-N. The full InChI is InChI=1S/C28H47ClN4O5/c1-5-9-13-34-18-22-26(37-16-12-8-4)25(36-15-11-7-3)21(35-14-10-6-2)17-23(38-22)33-20-32-24-27(29)30-19-31-28(24)33/h19-23,25-26H,5-18H2,1-4H3/t21-,22+,23+,25+,26+/m0/s1.
What are the key properties of 6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine?
6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine has a molecular weight of 555.16 g/mol, XLogP of 6.14, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine is sourced from PubChem (CID 89338423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).