cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

About cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 71600863) has the molecular formula C24H31FNO8P and a molecular weight of 511.48 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name	cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID	71600863
Molecular Formula	C24H31FNO8P
Molecular Weight	511.48 g/mol
Exact Mass	511.18
IUPAC Name	cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILES	C[C@H](NP(=O)(Oc1cccc2ccccc12)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1F)C(=O)OC1CCCCC1
InChI	InChI=1S/C24H31FNO8P/c1-15(23(29)31-17-10-3-2-4-11-17)26-35(30,34-24-21(25)22(28)20(14-27)32-24)33-19-13-7-9-16-8-5-6-12-18(16)19/h5-9,12-13,15,17,20-22,24,27-28H,2-4,10-11,14H2,1H3,(H,26,30)/t15-,20+,21-,22+,24+,35?/m0/s1
InChIKey	DUFMBLDHAFIDQM-DXPPBSQMSA-N
XLogP	3.61
TPSA	123.55 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 71600863) is cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1cccc2ccccc12)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1F)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is DUFMBLDHAFIDQM-DXPPBSQMSA-N. The full InChI is InChI=1S/C24H31FNO8P/c1-15(23(29)31-17-10-3-2-4-11-17)26-35(30,34-24-21(25)22(28)20(14-27)32-24)33-19-13-7-9-16-8-5-6-12-18(16)19/h5-9,12-13,15,17,20-22,24,27-28H,2-4,10-11,14H2,1H3,(H,26,30)/t15-,20+,21-,22+,24+,35?/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 511.48 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 71600863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).