2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate

C10H10ClIN4O3 — CID 3011670

IUPAC2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc2c(Cl)nc(I)nc21
InChIInChI=1S/C10H10ClIN4O3/c1-6(17)19-3-2-18-5-16-4-13-7-8(11)14-10(12)15-9(7)16/h4H,2-3,5H2,1H3
InChIKeyVKFYEBNFSIPJSX-UHFFFAOYSA-N
MW396.57 g/mol
LogP1.62
Rot. Bonds5

About 2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate

2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate (PubChem CID 3011670) has the molecular formula C10H10ClIN4O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate
PubChem CID3011670
Molecular FormulaC10H10ClIN4O3
Molecular Weight396.57 g/mol
Exact Mass395.95
IUPAC Name2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc2c(Cl)nc(I)nc21
InChIInChI=1S/C10H10ClIN4O3/c1-6(17)19-3-2-18-5-16-4-13-7-8(11)14-10(12)15-9(7)16/h4H,2-3,5H2,1H3
InChIKeyVKFYEBNFSIPJSX-UHFFFAOYSA-N
XLogP1.62
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-8-iodo-9-(oxan-2-yl)-9H-purine
CID 10618794
6-Chloro famciclovir
CID 10155164
6-Chloro-2-iodo-9-isopropyl-9H-purine
CID 6538904
2-((2,6-Dichloro-9H-purin-9-yl)methoxy)ethyl acetate
CID 387666
Ethyl 2,6-dichloro-9H-purine-9-acetate
CID 58102459
Ethyl 2-(2,6-dichloropurin-7-yl)acetate
CID 86302595
9-((2-Acetoxyethoxy)methyl)-6-chloropurine
CID 512655
1,3-Propanediol, 2-[(2-amino-6-chloro-9H-purin-9-yl)methoxy]-
CID 11076607
tert-butyl 6-chloro-9H-purine-9-carboxylate
CID 57326438
Ethyl 2-(6-chloropurin-9-yl)acetate
CID 233886
1-(6-Chloro-2-fluoropurin-9-yl)ethyl acetate
CID 44369174
1-(6-Chloro-2-iodopurin-9-yl)ethyl acetate
CID 44369230

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate (CID 3011670) is 2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate is CC(=O)OCCOCn1cnc2c(Cl)nc(I)nc21.
What is the InChIKey of 2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate?
The InChIKey is VKFYEBNFSIPJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClIN4O3/c1-6(17)19-3-2-18-5-16-4-13-7-8(11)14-10(12)15-9(7)16/h4H,2-3,5H2,1H3.
What are the key properties of 2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate?
2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate has a molecular weight of 396.57 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate is sourced from PubChem (CID 3011670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).