[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate

C12H26NO9P — CID 504714

IUPAC[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)NC(C)=O
InChIInChI=1S/C12H26NO9P/c1-4-20-23(19,21-5-2)22-7-10(16)12(18)11(17)9(6-14)13-8(3)15/h9-12,14,16-18H,4-7H2,1-3H3,(H,13,15)/t9-,10+,11+,12+/m0/s1
InChIKeyXUOLFRDQUIYYQU-IRCOFANPSA-N
MW359.31 g/mol
LogP-1.24
Rot. Bonds12

About [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate

[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate (PubChem CID 504714) has the molecular formula C12H26NO9P and a molecular weight of 359.31 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate
PubChem CID504714
Molecular FormulaC12H26NO9P
Molecular Weight359.31 g/mol
Exact Mass359.13
IUPAC Name[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)NC(C)=O
InChIInChI=1S/C12H26NO9P/c1-4-20-23(19,21-5-2)22-7-10(16)12(18)11(17)9(6-14)13-8(3)15/h9-12,14,16-18H,4-7H2,1-3H3,(H,13,15)/t9-,10+,11+,12+/m0/s1
InChIKeyXUOLFRDQUIYYQU-IRCOFANPSA-N
XLogP-1.24
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate?
The IUPAC name of [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate (CID 504714) is [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate?
The canonical SMILES for [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate is CCOP(=O)(OCC)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate?
The InChIKey is XUOLFRDQUIYYQU-IRCOFANPSA-N. The full InChI is InChI=1S/C12H26NO9P/c1-4-20-23(19,21-5-2)22-7-10(16)12(18)11(17)9(6-14)13-8(3)15/h9-12,14,16-18H,4-7H2,1-3H3,(H,13,15)/t9-,10+,11+,12+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate?
[(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate has a molecular weight of 359.31 g/mol, XLogP of -1.24, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexyl] diethyl phosphate is sourced from PubChem (CID 504714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).