N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide

C17H34NO9PS — CID 130474562

IUPACN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide
SMILESCC(=O)NC1C(OCCSP(=O)(OC(C)C)OC(C)(C)C)OC(CO)C(O)C1O
InChIInChI=1S/C17H34NO9PS/c1-10(2)26-28(23,27-17(4,5)6)29-8-7-24-16-13(18-11(3)20)15(22)14(21)12(9-19)25-16/h10,12-16,19,21-22H,7-9H2,1-6H3,(H,18,20)
InChIKeyRWYXDRBEBRADIP-UHFFFAOYSA-N
MW459.50 g/mol
LogP1.03
Rot. Bonds10

About N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide (PubChem CID 130474562) has the molecular formula C17H34NO9PS and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide
PubChem CID130474562
Molecular FormulaC17H34NO9PS
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC NameN-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide
SMILESCC(=O)NC1C(OCCSP(=O)(OC(C)C)OC(C)(C)C)OC(CO)C(O)C1O
InChIInChI=1S/C17H34NO9PS/c1-10(2)26-28(23,27-17(4,5)6)29-8-7-24-16-13(18-11(3)20)15(22)14(21)12(9-19)25-16/h10,12-16,19,21-22H,7-9H2,1-6H3,(H,18,20)
InChIKeyRWYXDRBEBRADIP-UHFFFAOYSA-N
XLogP1.03
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]acetamide
CID 7154571
N-[(2S,3S,4R,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68989394
[(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate
CID 155479200
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide
CID 170539960
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659071
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7573802
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide
CID 148990627
N-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659073
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947
N-[2-[2-[2-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 76649211

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide (CID 130474562) is N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide is CC(=O)NC1C(OCCSP(=O)(OC(C)C)OC(C)(C)C)OC(CO)C(O)C1O.
What is the InChIKey of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide?
The InChIKey is RWYXDRBEBRADIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34NO9PS/c1-10(2)26-28(23,27-17(4,5)6)29-8-7-24-16-13(18-11(3)20)15(22)14(21)12(9-19)25-16/h10,12-16,19,21-22H,7-9H2,1-6H3,(H,18,20).
What are the key properties of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide?
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide has a molecular weight of 459.50 g/mol, XLogP of 1.03, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 130474562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).