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

C21H30NO12P — CID 102083096

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NP(=O)(OC)OC)cc1
InChIInChI=1S/C21H30NO12P/c1-12(23)30-11-17-19(31-13(2)24)20(32-14(3)25)18(22-35(26,28-5)29-6)21(34-17)33-16-9-7-15(27-4)8-10-16/h7-10,17-21H,11H2,1-6H3,(H,22,26)/t17-,18-,19-,20-,21-/m1/s1
InChIKeyBASFCNUDSAXNCI-PFAUGDHASA-N
MW519.44 g/mol
LogP1.58
Rot. Bonds11

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

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate (PubChem CID 102083096) has the molecular formula C21H30NO12P and a molecular weight of 519.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
PubChem CID102083096
Molecular FormulaC21H30NO12P
Molecular Weight519.44 g/mol
Exact Mass519.15
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NP(=O)(OC)OC)cc1
InChIInChI=1S/C21H30NO12P/c1-12(23)30-11-17-19(31-13(2)24)20(32-14(3)25)18(22-35(26,28-5)29-6)21(34-17)33-16-9-7-15(27-4)8-10-16/h7-10,17-21H,11H2,1-6H3,(H,22,26)/t17-,18-,19-,20-,21-/m1/s1
InChIKeyBASFCNUDSAXNCI-PFAUGDHASA-N
XLogP1.58
TPSA154.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 51.58
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'}

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Related Compounds

[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[5-acetamido-4-acetyloxy-6-(4-methoxyphenoxy)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 59863604
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-bromophenoxy)oxan-2-yl]methyl acetate
CID 41302881
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate
CID 11328104
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124730680
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124893022
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 102536817
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 172882945
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 10367344

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate (CID 102083096) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate is COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NP(=O)(OC)OC)cc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is BASFCNUDSAXNCI-PFAUGDHASA-N. The full InChI is InChI=1S/C21H30NO12P/c1-12(23)30-11-17-19(31-13(2)24)20(32-14(3)25)18(22-35(26,28-5)29-6)21(34-17)33-16-9-7-15(27-4)8-10-16/h7-10,17-21H,11H2,1-6H3,(H,22,26)/t17-,18-,19-,20-,21-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 519.44 g/mol, XLogP of 1.58, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(dimethoxyphosphorylamino)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102083096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).