sodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate

C16H23F2NNaO8P — CID 131744078

IUPACsodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate
SMILESCCOP(=O)([O-])C(F)(F)C[C@@H](O)[C@@H](O)[C@@H](O)CN(C=O)OCc1ccccc1.[Na+]
InChIInChI=1S/C16H24F2NO8P.Na/c1-2-27-28(24,25)16(17,18)8-13(21)15(23)14(22)9-19(11-20)26-10-12-6-4-3-5-7-12;/h3-7,11,13-15,21-23H,2,8-10H2,1H3,(H,24,25);/q;+1/p-1/t13-,14+,15-;/m1./s1
InChIKeyMNUGNRCCIXISDR-USAYTKQKSA-M
MW449.32 g/mol
LogP-2.76
Rot. Bonds13

About sodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate

sodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate (PubChem CID 131744078) has the molecular formula C16H23F2NNaO8P and a molecular weight of 449.32 g/mol. Its IUPAC name is sodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate.

Molecular Properties

Compound Namesodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate
PubChem CID131744078
Molecular FormulaC16H23F2NNaO8P
Molecular Weight449.32 g/mol
Exact Mass449.10
IUPAC Namesodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate
SMILESCCOP(=O)([O-])C(F)(F)C[C@@H](O)[C@@H](O)[C@@H](O)CN(C=O)OCc1ccccc1.[Na+]
InChIInChI=1S/C16H24F2NO8P.Na/c1-2-27-28(24,25)16(17,18)8-13(21)15(23)14(22)9-19(11-20)26-10-12-6-4-3-5-7-12;/h3-7,11,13-15,21-23H,2,8-10H2,1H3,(H,24,25);/q;+1/p-1/t13-,14+,15-;/m1./s1
InChIKeyMNUGNRCCIXISDR-USAYTKQKSA-M
XLogP-2.76
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 5-2.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate?
The IUPAC name of sodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate (CID 131744078) is sodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate.
What is the SMILES notation for sodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate?
The canonical SMILES for sodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate is CCOP(=O)([O-])C(F)(F)C[C@@H](O)[C@@H](O)[C@@H](O)CN(C=O)OCc1ccccc1.[Na+].
What is the InChIKey of sodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate?
The InChIKey is MNUGNRCCIXISDR-USAYTKQKSA-M. The full InChI is InChI=1S/C16H24F2NO8P.Na/c1-2-27-28(24,25)16(17,18)8-13(21)15(23)14(22)9-19(11-20)26-10-12-6-4-3-5-7-12;/h3-7,11,13-15,21-23H,2,8-10H2,1H3,(H,24,25);/q;+1/p-1/t13-,14+,15-;/m1./s1.
What are the key properties of sodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate?
sodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate has a molecular weight of 449.32 g/mol, XLogP of -2.76, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(3R,4R,5S)-1,1-difluoro-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-ethoxyphosphinate is sourced from PubChem (CID 131744078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).