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

C20H32NO5P — CID 66672528

IUPAC[(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESC[C@@](N)(CCc1ccc(C#CCCCC2CCCCC2)o1)COP(=O)(O)O
InChIInChI=1S/C20H32NO5P/c1-20(21,16-25-27(22,23)24)15-14-19-13-12-18(26-19)11-7-3-6-10-17-8-4-2-5-9-17/h12-13,17H,2-6,8-10,14-16,21H2,1H3,(H2,22,23,24)/t20-/m1/s1
InChIKeySPYPEROZFJYQEJ-HXUWFJFHSA-N
MW397.45 g/mol
LogP4.14
Rot. Bonds9

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

[(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 66672528) has the molecular formula C20H32NO5P and a molecular weight of 397.45 g/mol. Its IUPAC name is [(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID66672528
Molecular FormulaC20H32NO5P
Molecular Weight397.45 g/mol
Exact Mass397.20
IUPAC Name[(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate
SMILESC[C@@](N)(CCc1ccc(C#CCCCC2CCCCC2)o1)COP(=O)(O)O
InChIInChI=1S/C20H32NO5P/c1-20(21,16-25-27(22,23)24)15-14-19-13-12-18(26-19)11-7-3-6-10-17-8-4-2-5-9-17/h12-13,17H,2-6,8-10,14-16,21H2,1H3,(H2,22,23,24)/t20-/m1/s1
InChIKeySPYPEROZFJYQEJ-HXUWFJFHSA-N
XLogP4.14
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 66672528) is [(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate is C[C@@](N)(CCc1ccc(C#CCCCC2CCCCC2)o1)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is SPYPEROZFJYQEJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H32NO5P/c1-20(21,16-25-27(22,23)24)15-14-19-13-12-18(26-19)11-7-3-6-10-17-8-4-2-5-9-17/h12-13,17H,2-6,8-10,14-16,21H2,1H3,(H2,22,23,24)/t20-/m1/s1.
What are the key properties of [(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate?
[(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 397.45 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-4-[5-(5-cyclohexylpent-1-ynyl)furan-2-yl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 66672528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).