[2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate

C19H24NO6P — CID 23031646

IUPAC[2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate
SMILESCc1ccc(OCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)o2)cc1
InChIInChI=1S/C19H24NO6P/c1-15-5-7-16(8-6-15)24-13-3-4-17-9-10-18(26-17)11-12-19(2,20)14-25-27(21,22)23/h5-10H,11-14,20H2,1-2H3,(H2,21,22,23)
InChIKeyCLXFNPDFQUMDDL-UHFFFAOYSA-N
MW393.38 g/mol
LogP2.78
Rot. Bonds8

About [2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate

[2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate (PubChem CID 23031646) has the molecular formula C19H24NO6P and a molecular weight of 393.38 g/mol. Its IUPAC name is [2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate
PubChem CID23031646
Molecular FormulaC19H24NO6P
Molecular Weight393.38 g/mol
Exact Mass393.13
IUPAC Name[2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate
SMILESCc1ccc(OCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)o2)cc1
InChIInChI=1S/C19H24NO6P/c1-15-5-7-16(8-6-15)24-13-3-4-17-9-10-18(26-17)11-12-19(2,20)14-25-27(21,22)23/h5-10H,11-14,20H2,1-2H3,(H2,21,22,23)
InChIKeyCLXFNPDFQUMDDL-UHFFFAOYSA-N
XLogP2.78
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate (CID 23031646) is [2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate is Cc1ccc(OCC#Cc2ccc(CCC(C)(N)COP(=O)(O)O)o2)cc1.
What is the InChIKey of [2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate?
The InChIKey is CLXFNPDFQUMDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24NO6P/c1-15-5-7-16(8-6-15)24-13-3-4-17-9-10-18(26-17)11-12-19(2,20)14-25-27(21,22)23/h5-10H,11-14,20H2,1-2H3,(H2,21,22,23).
What are the key properties of [2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate?
[2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate has a molecular weight of 393.38 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-methyl-4-[5-[3-(4-methylphenoxy)prop-1-ynyl]furan-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 23031646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).