[2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate

C19H30NO6P — CID 10150753

IUPAC[2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCCOC2CCCCC2)o1)COP(=O)(O)O
InChIInChI=1S/C19H30NO6P/c1-19(20,15-25-27(21,22)23)13-12-18-11-10-17(26-18)9-5-6-14-24-16-7-3-2-4-8-16/h10-11,16H,2-4,6-8,12-15,20H2,1H3,(H2,21,22,23)
InChIKeyBWXNEIZLWYJCLY-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.13
Rot. Bonds9

About [2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate

[2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 10150753) has the molecular formula C19H30NO6P and a molecular weight of 399.42 g/mol. Its IUPAC name is [2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID10150753
Molecular FormulaC19H30NO6P
Molecular Weight399.42 g/mol
Exact Mass399.18
IUPAC Name[2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCCOC2CCCCC2)o1)COP(=O)(O)O
InChIInChI=1S/C19H30NO6P/c1-19(20,15-25-27(21,22)23)13-12-18-11-10-17(26-18)9-5-6-14-24-16-7-3-2-4-8-16/h10-11,16H,2-4,6-8,12-15,20H2,1H3,(H2,21,22,23)
InChIKeyBWXNEIZLWYJCLY-UHFFFAOYSA-N
XLogP3.13
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 10150753) is [2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate is CC(N)(CCc1ccc(C#CCCOC2CCCCC2)o1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is BWXNEIZLWYJCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NO6P/c1-19(20,15-25-27(21,22)23)13-12-18-11-10-17(26-18)9-5-6-14-24-16-7-3-2-4-8-16/h10-11,16H,2-4,6-8,12-15,20H2,1H3,(H2,21,22,23).
What are the key properties of [2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 399.42 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 10150753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).