3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate

C23H34N5O8P — CID 134344117

IUPAC3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate
SMILESCCCCNc1nc2c(N)nc3cc(OCCOP(=O)(O)OCCCOC(C)=O)ccc3c2n1CCO
InChIInChI=1S/C23H34N5O8P/c1-3-4-8-25-23-27-20-21(28(23)9-10-29)18-7-6-17(15-19(18)26-22(20)24)34-13-14-36-37(31,32)35-12-5-11-33-16(2)30/h6-7,15,29H,3-5,8-14H2,1-2H3,(H2,24,26)(H,25,27)(H,31,32)
InChIKeyIYNMBQKQCFPKII-UHFFFAOYSA-N
MW539.53 g/mol
LogP2.84
Rot. Bonds16

About 3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate

3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate (PubChem CID 134344117) has the molecular formula C23H34N5O8P and a molecular weight of 539.53 g/mol. Its IUPAC name is 3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate.

Molecular Properties

Compound Name3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate
PubChem CID134344117
Molecular FormulaC23H34N5O8P
Molecular Weight539.53 g/mol
Exact Mass539.21
IUPAC Name3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate
SMILESCCCCNc1nc2c(N)nc3cc(OCCOP(=O)(O)OCCCOC(C)=O)ccc3c2n1CCO
InChIInChI=1S/C23H34N5O8P/c1-3-4-8-25-23-27-20-21(28(23)9-10-29)18-7-6-17(15-19(18)26-22(20)24)34-13-14-36-37(31,32)35-12-5-11-33-16(2)30/h6-7,15,29H,3-5,8-14H2,1-2H3,(H2,24,26)(H,25,27)(H,31,32)
InChIKeyIYNMBQKQCFPKII-UHFFFAOYSA-N
XLogP2.84
TPSA180.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate?
The IUPAC name of 3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate (CID 134344117) is 3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate.
What is the SMILES notation for 3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate?
The canonical SMILES for 3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate is CCCCNc1nc2c(N)nc3cc(OCCOP(=O)(O)OCCCOC(C)=O)ccc3c2n1CCO.
What is the InChIKey of 3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate?
The InChIKey is IYNMBQKQCFPKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N5O8P/c1-3-4-8-25-23-27-20-21(28(23)9-10-29)18-7-6-17(15-19(18)26-22(20)24)34-13-14-36-37(31,32)35-12-5-11-33-16(2)30/h6-7,15,29H,3-5,8-14H2,1-2H3,(H2,24,26)(H,25,27)(H,31,32).
What are the key properties of 3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate?
3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate has a molecular weight of 539.53 g/mol, XLogP of 2.84, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-amino-2-(butylamino)-1-(2-hydroxyethyl)imidazo[4,5-c]quinolin-7-yl]oxyethoxy-hydroxyphosphoryl]oxypropyl acetate is sourced from PubChem (CID 134344117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).