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

C19H30NO6P — CID 66673132

IUPAC[(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESC[C@@](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)/t19-/m1/s1
InChIKeyBWXNEIZLWYJCLY-LJQANCHMSA-N
MW399.42 g/mol
LogP3.13
Rot. Bonds9

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

[(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 66673132) has the molecular formula C19H30NO6P and a molecular weight of 399.42 g/mol. Its IUPAC name is [(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID66673132
Molecular FormulaC19H30NO6P
Molecular Weight399.42 g/mol
Exact Mass399.18
IUPAC Name[(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESC[C@@](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)/t19-/m1/s1
InChIKeyBWXNEIZLWYJCLY-LJQANCHMSA-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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Related Compounds

[2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10150753
[2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10194253
[2-amino-4-[5-[(E)-4-cyclohexyloxybut-1-enyl]furan-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 11654244
bis[(2R)-2-amino-2-methyl-4-[5-(4-phenoxybut-1-ynyl)furan-2-yl]butyl] oxalate
CID 66673234
[2-amino-4-[5-[3-(cyclohexylmethoxy)propyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 66672834
[2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 18448057
[2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031595
[2-amino-4-[5-[5-(3,5-dichlorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031330
[2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 66672893
[2-amino-2-methyl-4-[5-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031536
[2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate
CID 23031372
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 66673132) is [(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate is C[C@@](N)(CCc1ccc(C#CCCOC2CCCCC2)o1)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is BWXNEIZLWYJCLY-LJQANCHMSA-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)/t19-/m1/s1.
What are the key properties of [(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
[(2R)-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 [(2R)-2-amino-4-[5-(4-cyclohexyloxybut-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 66673132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).