2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid

C9H20NO8P — CID 140910677

IUPAC2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
SMILESNCCO[C@H]1OC(CCP(=O)(O)O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C9H20NO8P/c10-2-3-17-9-8(13)7(12)6(11)5(18-9)1-4-19(14,15)16/h5-9,11-13H,1-4,10H2,(H2,14,15,16)/t5?,6-,7+,8?,9+/m1/s1
InChIKeyKXLOEDUVDOTQNT-IPVXCSAOSA-N
MW301.23 g/mol
LogP-2.66
Rot. Bonds6

About 2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid

2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid (PubChem CID 140910677) has the molecular formula C9H20NO8P and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
PubChem CID140910677
Molecular FormulaC9H20NO8P
Molecular Weight301.23 g/mol
Exact Mass301.09
IUPAC Name2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
SMILESNCCO[C@H]1OC(CCP(=O)(O)O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C9H20NO8P/c10-2-3-17-9-8(13)7(12)6(11)5(18-9)1-4-19(14,15)16/h5-9,11-13H,1-4,10H2,(H2,14,15,16)/t5?,6-,7+,8?,9+/m1/s1
InChIKeyKXLOEDUVDOTQNT-IPVXCSAOSA-N
XLogP-2.66
TPSA162.70 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.23
LogP ≤ 5-2.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 66847635
CID 66847635
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
CID 170449213
2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
CID 66847720
(2S,3R,4S,5R,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69399577
(2R,5S)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70977781
2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
CID 168749628
2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium
CID 159279467
2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 166479180
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118981773
2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 176556373
propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid
CID 160977640
(2R,3S,4S,5S,6R)-2-(4-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66764747

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid (CID 140910677) is 2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid is NCCO[C@H]1OC(CCP(=O)(O)O)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of 2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
The InChIKey is KXLOEDUVDOTQNT-IPVXCSAOSA-N. The full InChI is InChI=1S/C9H20NO8P/c10-2-3-17-9-8(13)7(12)6(11)5(18-9)1-4-19(14,15)16/h5-9,11-13H,1-4,10H2,(H2,14,15,16)/t5?,6-,7+,8?,9+/m1/s1.
What are the key properties of 2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid has a molecular weight of 301.23 g/mol, XLogP of -2.66, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 140910677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).