1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol

C28H30ClN5O3 — CID 171791640

IUPAC1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol
SMILESCC1(Oc2ncnc3c2nc(-c2ccc(OCCCN4CC(O)C4)cc2Cl)n3Cc2ccccc2)CC1
InChIInChI=1S/C28H30ClN5O3/c1-28(10-11-28)37-27-24-26(30-18-31-27)34(15-19-6-3-2-4-7-19)25(32-24)22-9-8-21(14-23(22)29)36-13-5-12-33-16-20(35)17-33/h2-4,6-9,14,18,20,35H,5,10-13,15-17H2,1H3
InChIKeyQXDSLSSBNKYLNM-UHFFFAOYSA-N
MW520.03 g/mol
LogP4.57
Rot. Bonds10

About 1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol

1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol (PubChem CID 171791640) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is 1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol
PubChem CID171791640
Molecular FormulaC28H30ClN5O3
Molecular Weight520.03 g/mol
Exact Mass519.20
IUPAC Name1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol
SMILESCC1(Oc2ncnc3c2nc(-c2ccc(OCCCN4CC(O)C4)cc2Cl)n3Cc2ccccc2)CC1
InChIInChI=1S/C28H30ClN5O3/c1-28(10-11-28)37-27-24-26(30-18-31-27)34(15-19-6-3-2-4-7-19)25(32-24)22-9-8-21(14-23(22)29)36-13-5-12-33-16-20(35)17-33/h2-4,6-9,14,18,20,35H,5,10-13,15-17H2,1H3
InChIKeyQXDSLSSBNKYLNM-UHFFFAOYSA-N
XLogP4.57
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol?
The IUPAC name of 1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol (CID 171791640) is 1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol.
What is the SMILES notation for 1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol?
The canonical SMILES for 1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol is CC1(Oc2ncnc3c2nc(-c2ccc(OCCCN4CC(O)C4)cc2Cl)n3Cc2ccccc2)CC1.
What is the InChIKey of 1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol?
The InChIKey is QXDSLSSBNKYLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-28(10-11-28)37-27-24-26(30-18-31-27)34(15-19-6-3-2-4-7-19)25(32-24)22-9-8-21(14-23(22)29)36-13-5-12-33-16-20(35)17-33/h2-4,6-9,14,18,20,35H,5,10-13,15-17H2,1H3.
What are the key properties of 1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol?
1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol has a molecular weight of 520.03 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[9-benzyl-6-(1-methylcyclopropyl)oxypurin-8-yl]-3-chlorophenoxy]propyl]azetidin-3-ol is sourced from PubChem (CID 171791640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).