8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine

C14H21ClN4O2 — CID 82940592

IUPAC8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine
SMILESCCCOCCCn1c(CCCl)nc2c(OC)ncnc21
InChIInChI=1S/C14H21ClN4O2/c1-3-8-21-9-4-7-19-11(5-6-15)18-12-13(19)16-10-17-14(12)20-2/h10H,3-9H2,1-2H3
InChIKeyQMDADKGEOXCFMB-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.43
Rot. Bonds9

About 8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine

8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine (PubChem CID 82940592) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine.

Molecular Properties

Compound Name8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine
PubChem CID82940592
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine
SMILESCCCOCCCn1c(CCCl)nc2c(OC)ncnc21
InChIInChI=1S/C14H21ClN4O2/c1-3-8-21-9-4-7-19-11(5-6-15)18-12-13(19)16-10-17-14(12)20-2/h10H,3-9H2,1-2H3
InChIKeyQMDADKGEOXCFMB-UHFFFAOYSA-N
XLogP2.43
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine?
The IUPAC name of 8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine (CID 82940592) is 8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine.
What is the SMILES notation for 8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine?
The canonical SMILES for 8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine is CCCOCCCn1c(CCCl)nc2c(OC)ncnc21.
What is the InChIKey of 8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine?
The InChIKey is QMDADKGEOXCFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-3-8-21-9-4-7-19-11(5-6-15)18-12-13(19)16-10-17-14(12)20-2/h10H,3-9H2,1-2H3.
What are the key properties of 8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine?
8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine has a molecular weight of 312.80 g/mol, XLogP of 2.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine is sourced from PubChem (CID 82940592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).