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

C14H21N4O12P — CID 58992376

IUPAC[(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OP(=O)(O)O)C(NC(=O)CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H21N4O12P/c1-6(19)26-5-9-12(27-7(2)20)13(28-8(3)21)11(17-10(22)4-16-18-15)14(29-9)30-31(23,24)25/h9,11-14H,4-5H2,1-3H3,(H,17,22)(H2,23,24,25)/t9?,11?,12-,13+,14-/m0/s1
InChIKeyWWCLHYHFXYIDKN-WIDAUWSMSA-N
MW468.31 g/mol
LogP-0.96
Rot. Bonds9

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

[(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate (PubChem CID 58992376) has the molecular formula C14H21N4O12P and a molecular weight of 468.31 g/mol. Its IUPAC name is [(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate
PubChem CID58992376
Molecular FormulaC14H21N4O12P
Molecular Weight468.31 g/mol
Exact Mass468.09
IUPAC Name[(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OP(=O)(O)O)C(NC(=O)CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H21N4O12P/c1-6(19)26-5-9-12(27-7(2)20)13(28-8(3)21)11(17-10(22)4-16-18-15)14(29-9)30-31(23,24)25/h9,11-14H,4-5H2,1-3H3,(H,17,22)(H2,23,24,25)/t9?,11?,12-,13+,14-/m0/s1
InChIKeyWWCLHYHFXYIDKN-WIDAUWSMSA-N
XLogP-0.96
TPSA232.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.31
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

[(2R,3R,4R,5R)-3,4,6-triacetyloxy-5-[(2-azidoacetyl)amino]oxan-2-yl]methyl acetate
CID 71311754
[(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate
CID 134832192
[5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 85301635
[(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
[(3S,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-5-[(2-azidoacetyl)amino]-3,4-dimethyloxan-2-yl]methyl acetate;[(4S,5S)-3-[(2-azidoacetyl)amino]-6-ethyl-4,5-dimethyloxan-2-yl] acetate
CID 158478756
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-azidoethoxy)ethoxy]oxan-2-yl]methyl acetate
CID 51355476
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate
CID 11504450
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate (CID 58992376) is [(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OP(=O)(O)O)C(NC(=O)CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate?
The InChIKey is WWCLHYHFXYIDKN-WIDAUWSMSA-N. The full InChI is InChI=1S/C14H21N4O12P/c1-6(19)26-5-9-12(27-7(2)20)13(28-8(3)21)11(17-10(22)4-16-18-15)14(29-9)30-31(23,24)25/h9,11-14H,4-5H2,1-3H3,(H,17,22)(H2,23,24,25)/t9?,11?,12-,13+,14-/m0/s1.
What are the key properties of [(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate?
[(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate has a molecular weight of 468.31 g/mol, XLogP of -0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 58992376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).