methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate

C11H19N3O7 — CID 157128293

IUPACmethyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@@H](C)C(C(O)C(O)CN=[N+]=[N-])O1
InChIInChI=1S/C11H19N3O7/c1-5-6(15)3-11(19,10(18)20-2)21-9(5)8(17)7(16)4-13-14-12/h5-9,15-17,19H,3-4H2,1-2H3/t5-,6-,7?,8?,9?,11-/m1/s1
InChIKeyMTRXYIVMVUMPBQ-RHZCSYBZSA-N
MW305.29 g/mol
LogP-1.33
Rot. Bonds5

About methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate

methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate (PubChem CID 157128293) has the molecular formula C11H19N3O7 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate
PubChem CID157128293
Molecular FormulaC11H19N3O7
Molecular Weight305.29 g/mol
Exact Mass305.12
IUPAC Namemethyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@@H](C)C(C(O)C(O)CN=[N+]=[N-])O1
InChIInChI=1S/C11H19N3O7/c1-5-6(15)3-11(19,10(18)20-2)21-9(5)8(17)7(16)4-13-14-12/h5-9,15-17,19H,3-4H2,1-2H3/t5-,6-,7?,8?,9?,11-/m1/s1
InChIKeyMTRXYIVMVUMPBQ-RHZCSYBZSA-N
XLogP-1.33
TPSA165.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
methyl (2S,4R,5R)-5-acetamido-4-azido-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 134973404
methyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 164575030
2,4-dihydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 59148848
methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 15451271
methyl 5-formamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 23829201
methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
CID 176889602
methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
CID 176889528

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate (CID 157128293) is methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate is COC(=O)[C@@]1(O)C[C@@H](O)[C@@H](C)C(C(O)C(O)CN=[N+]=[N-])O1.
What is the InChIKey of methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate?
The InChIKey is MTRXYIVMVUMPBQ-RHZCSYBZSA-N. The full InChI is InChI=1S/C11H19N3O7/c1-5-6(15)3-11(19,10(18)20-2)21-9(5)8(17)7(16)4-13-14-12/h5-9,15-17,19H,3-4H2,1-2H3/t5-,6-,7?,8?,9?,11-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate?
methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate has a molecular weight of 305.29 g/mol, XLogP of -1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate is sourced from PubChem (CID 157128293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).