[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate

C16H26NO12P — CID 101121087

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate
SMILESCOP(=O)(N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC
InChIInChI=1S/C16H26NO12P/c1-8(18)25-7-12-13(26-9(2)19)14(27-10(3)20)15(28-11(4)21)16(29-12)17-30(22,23-5)24-6/h12-16H,7H2,1-6H3,(H,17,22)/t12-,13-,14+,15-,16-/m1/s1
InChIKeyNIJRFIZVEOOKPL-IBEHDNSVSA-N
MW455.35 g/mol
LogP0.06
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate (PubChem CID 101121087) has the molecular formula C16H26NO12P and a molecular weight of 455.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate
PubChem CID101121087
Molecular FormulaC16H26NO12P
Molecular Weight455.35 g/mol
Exact Mass455.12
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate
SMILESCOP(=O)(N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC
InChIInChI=1S/C16H26NO12P/c1-8(18)25-7-12-13(26-9(2)19)14(27-10(3)20)15(28-11(4)21)16(29-12)17-30(22,23-5)24-6/h12-16H,7H2,1-6H3,(H,17,22)/t12-,13-,14+,15-,16-/m1/s1
InChIKeyNIJRFIZVEOOKPL-IBEHDNSVSA-N
XLogP0.06
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 15928189
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(ethenylamino)oxan-2-yl]methyl acetate
CID 163814766
methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924446
methyl (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924435
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 23245602
[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate
CID 72826067
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate
CID 102461635
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 102083096
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate (CID 101121087) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate is COP(=O)(N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate?
The InChIKey is NIJRFIZVEOOKPL-IBEHDNSVSA-N. The full InChI is InChI=1S/C16H26NO12P/c1-8(18)25-7-12-13(26-9(2)19)14(27-10(3)20)15(28-11(4)21)16(29-12)17-30(22,23-5)24-6/h12-16H,7H2,1-6H3,(H,17,22)/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate has a molecular weight of 455.35 g/mol, XLogP of 0.06, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(dimethoxyphosphorylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101121087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).