[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate

C12H18N3O11P — CID 11504450

IUPAC[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O[C@H](OP(=O)(O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H18N3O11P/c1-5(16)22-9-8(4-14-15-13)25-12(26-27(19,20)21)11(24-7(3)18)10(9)23-6(2)17/h8-12H,4H2,1-3H3,(H2,19,20,21)/t8-,9+,10+,11-,12-/m1/s1
InChIKeyPSQGKEIGOOCKNX-YBXAARCKSA-N
MW411.26 g/mol
LogP-0.07
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate

[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate (PubChem CID 11504450) has the molecular formula C12H18N3O11P and a molecular weight of 411.26 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate
PubChem CID11504450
Molecular FormulaC12H18N3O11P
Molecular Weight411.26 g/mol
Exact Mass411.07
IUPAC Name[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O[C@H](OP(=O)(O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H18N3O11P/c1-5(16)22-9-8(4-14-15-13)25-12(26-27(19,20)21)11(24-7(3)18)10(9)23-6(2)17/h8-12H,4H2,1-3H3,(H2,19,20,21)/t8-,9+,10+,11-,12-/m1/s1
InChIKeyPSQGKEIGOOCKNX-YBXAARCKSA-N
XLogP-0.07
TPSA203.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 44544434
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 15882823
[(2R,3R,4R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl] acetate
CID 54536597
[(3S,4R,5S)-4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 45050049
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate
CID 70408425
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate
CID 15720043
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 172765309
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-phosphonooxyoxan-3-yl] acetate
CID 11122206
bis(N,N-diethylethanamine);[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-phosphonooxyoxan-2-yl]methyl acetate
CID 155091222
[(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate
CID 58992376
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
CID 134856577

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate (CID 11504450) is [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O[C@H](OP(=O)(O)O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate?
The InChIKey is PSQGKEIGOOCKNX-YBXAARCKSA-N. The full InChI is InChI=1S/C12H18N3O11P/c1-5(16)22-9-8(4-14-15-13)25-12(26-27(19,20)21)11(24-7(3)18)10(9)23-6(2)17/h8-12H,4H2,1-3H3,(H2,19,20,21)/t8-,9+,10+,11-,12-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate?
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate has a molecular weight of 411.26 g/mol, XLogP of -0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate is sourced from PubChem (CID 11504450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).