sodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate

C21H27NNaO7P — CID 91937256

IUPACsodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate
SMILESCP(=O)([O-])N[C@H]1C(O)[C@H](O)C(COCc2ccccc2)O[C@H]1OCc1ccccc1.[Na+]
InChIInChI=1S/C21H28NO7P.Na/c1-30(25,26)22-18-20(24)19(23)17(14-27-12-15-8-4-2-5-9-15)29-21(18)28-13-16-10-6-3-7-11-16;/h2-11,17-21,23-24H,12-14H2,1H3,(H2,22,25,26);/q;+1/p-1/t17?,18-,19+,20?,21+;/m0./s1
InChIKeyIBFWNDDTZHIDJG-DOSMRHMKSA-M
MW459.41 g/mol
LogP-1.99
Rot. Bonds9

About sodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate

sodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate (PubChem CID 91937256) has the molecular formula C21H27NNaO7P and a molecular weight of 459.41 g/mol. Its IUPAC name is sodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate.

Molecular Properties

Compound Namesodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate
PubChem CID91937256
Molecular FormulaC21H27NNaO7P
Molecular Weight459.41 g/mol
Exact Mass459.14
IUPAC Namesodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate
SMILESCP(=O)([O-])N[C@H]1C(O)[C@H](O)C(COCc2ccccc2)O[C@H]1OCc1ccccc1.[Na+]
InChIInChI=1S/C21H28NO7P.Na/c1-30(25,26)22-18-20(24)19(23)17(14-27-12-15-8-4-2-5-9-15)29-21(18)28-13-16-10-6-3-7-11-16;/h2-11,17-21,23-24H,12-14H2,1H3,(H2,22,25,26);/q;+1/p-1/t17?,18-,19+,20?,21+;/m0./s1
InChIKeyIBFWNDDTZHIDJG-DOSMRHMKSA-M
XLogP-1.99
TPSA120.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate?
The IUPAC name of sodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate (CID 91937256) is sodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate.
What is the SMILES notation for sodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate?
The canonical SMILES for sodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate is CP(=O)([O-])N[C@H]1C(O)[C@H](O)C(COCc2ccccc2)O[C@H]1OCc1ccccc1.[Na+].
What is the InChIKey of sodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate?
The InChIKey is IBFWNDDTZHIDJG-DOSMRHMKSA-M. The full InChI is InChI=1S/C21H28NO7P.Na/c1-30(25,26)22-18-20(24)19(23)17(14-27-12-15-8-4-2-5-9-15)29-21(18)28-13-16-10-6-3-7-11-16;/h2-11,17-21,23-24H,12-14H2,1H3,(H2,22,25,26);/q;+1/p-1/t17?,18-,19+,20?,21+;/m0./s1.
What are the key properties of sodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate?
sodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate has a molecular weight of 459.41 g/mol, XLogP of -1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [[(2R,3S,5S)-4,5-dihydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-methylphosphinate is sourced from PubChem (CID 91937256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).