[2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate

C16H24N5O7P — CID 164959865

IUPAC[2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1C(CN=[N+]=[N-])OC(OP(=O)(OCCC#N)OCCC#N)C(C)C1C
InChIInChI=1S/C16H24N5O7P/c1-11-12(2)16(27-14(10-20-21-19)15(11)26-13(3)22)28-29(23,24-8-4-6-17)25-9-5-7-18/h11-12,14-16H,4-5,8-10H2,1-3H3
InChIKeyFPFUZMGTGBFSEZ-UHFFFAOYSA-N
MW429.37 g/mol
LogP3.21
Rot. Bonds11

About [2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate

[2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate (PubChem CID 164959865) has the molecular formula C16H24N5O7P and a molecular weight of 429.37 g/mol. Its IUPAC name is [2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate
PubChem CID164959865
Molecular FormulaC16H24N5O7P
Molecular Weight429.37 g/mol
Exact Mass429.14
IUPAC Name[2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1C(CN=[N+]=[N-])OC(OP(=O)(OCCC#N)OCCC#N)C(C)C1C
InChIInChI=1S/C16H24N5O7P/c1-11-12(2)16(27-14(10-20-21-19)15(11)26-13(3)22)28-29(23,24-8-4-6-17)25-9-5-7-18/h11-12,14-16H,4-5,8-10H2,1-3H3
InChIKeyFPFUZMGTGBFSEZ-UHFFFAOYSA-N
XLogP3.21
TPSA176.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate
CID 11504450
[(2R,3R,4R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl] acetate
CID 54536597
[(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
[(3S,4R,5S)-4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 45050049
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 172765309
[(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate
CID 174144623
[(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate
CID 122493863
[(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 102370959
[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
CID 134856577
[(3R,4R,6S)-3,4-diacetyloxy-5-[(2-azidoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate
CID 58992376
[(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
CID 172641785

Frequently Asked Questions

What is the IUPAC name of [2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate (CID 164959865) is [2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate is CC(=O)OC1C(CN=[N+]=[N-])OC(OP(=O)(OCCC#N)OCCC#N)C(C)C1C.
What is the InChIKey of [2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is FPFUZMGTGBFSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O7P/c1-11-12(2)16(27-14(10-20-21-19)15(11)26-13(3)22)28-29(23,24-8-4-6-17)25-9-5-7-18/h11-12,14-16H,4-5,8-10H2,1-3H3.
What are the key properties of [2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate?
[2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 429.37 g/mol, XLogP of 3.21, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 164959865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).