1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione

C18H22FIN3O5P — CID 166867573

IUPAC1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESNCC[C@]1(COPI)OC(n2ccc(=O)[nH]c2=O)C(F)C1OCc1ccccc1
InChIInChI=1S/C18H22FIN3O5P/c19-14-15(26-10-12-4-2-1-3-5-12)18(7-8-21,11-27-29-20)28-16(14)23-9-6-13(24)22-17(23)25/h1-6,9,14-16,29H,7-8,10-11,21H2,(H,22,24,25)/t14?,15?,16?,18-/m1/s1
InChIKeySPHJBFXNTJKIAQ-XKVNHCMESA-N
MW537.27 g/mol
LogP2.04
Rot. Bonds9

About 1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 166867573) has the molecular formula C18H22FIN3O5P and a molecular weight of 537.27 g/mol. Its IUPAC name is 1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID166867573
Molecular FormulaC18H22FIN3O5P
Molecular Weight537.27 g/mol
Exact Mass537.03
IUPAC Name1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESNCC[C@]1(COPI)OC(n2ccc(=O)[nH]c2=O)C(F)C1OCc1ccccc1
InChIInChI=1S/C18H22FIN3O5P/c19-14-15(26-10-12-4-2-1-3-5-12)18(7-8-21,11-27-29-20)28-16(14)23-9-6-13(24)22-17(23)25/h1-6,9,14-16,29H,7-8,10-11,21H2,(H,22,24,25)/t14?,15?,16?,18-/m1/s1
InChIKeySPHJBFXNTJKIAQ-XKVNHCMESA-N
XLogP2.04
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 166867573) is 1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione is NCC[C@]1(COPI)OC(n2ccc(=O)[nH]c2=O)C(F)C1OCc1ccccc1.
What is the InChIKey of 1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is SPHJBFXNTJKIAQ-XKVNHCMESA-N. The full InChI is InChI=1S/C18H22FIN3O5P/c19-14-15(26-10-12-4-2-1-3-5-12)18(7-8-21,11-27-29-20)28-16(14)23-9-6-13(24)22-17(23)25/h1-6,9,14-16,29H,7-8,10-11,21H2,(H,22,24,25)/t14?,15?,16?,18-/m1/s1.
What are the key properties of 1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 537.27 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-(2-aminoethyl)-3-fluoro-5-(iodophosphanyloxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 166867573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).