tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate

C18H27N9O8P2 — CID 162218576

IUPACtris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate
SMILESC#CCOP(=O)(OCC#C)OCC#C.[N-]=[N+]=NCCCOP(=O)(OCCCN=[N+]=[N-])OCCCN=[N+]=[N-]
InChIInChI=1S/C9H18N9O4P.C9H9O4P/c10-16-13-4-1-7-20-23(19,21-8-2-5-14-17-11)22-9-3-6-15-18-12;1-4-7-11-14(10,12-8-5-2)13-9-6-3/h1-9H2;1-3H,7-9H2
InChIKeyZTUSFHLADVPGGV-UHFFFAOYSA-N
MW559.42 g/mol
LogP5.29
Rot. Bonds21

About tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate

tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate (PubChem CID 162218576) has the molecular formula C18H27N9O8P2 and a molecular weight of 559.42 g/mol. Its IUPAC name is tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate.

Molecular Properties

Compound Nametris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate
PubChem CID162218576
Molecular FormulaC18H27N9O8P2
Molecular Weight559.42 g/mol
Exact Mass559.15
IUPAC Nametris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate
SMILESC#CCOP(=O)(OCC#C)OCC#C.[N-]=[N+]=NCCCOP(=O)(OCCCN=[N+]=[N-])OCCCN=[N+]=[N-]
InChIInChI=1S/C9H18N9O4P.C9H9O4P/c10-16-13-4-1-7-20-23(19,21-8-2-5-14-17-11)22-9-3-6-15-18-12;1-4-7-11-14(10,12-8-5-2)13-9-6-3/h1-9H2;1-3H,7-9H2
InChIKeyZTUSFHLADVPGGV-UHFFFAOYSA-N
XLogP5.29
TPSA235.80 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.42
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate?
The IUPAC name of tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate (CID 162218576) is tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate.
What is the SMILES notation for tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate?
The canonical SMILES for tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate is C#CCOP(=O)(OCC#C)OCC#C.[N-]=[N+]=NCCCOP(=O)(OCCCN=[N+]=[N-])OCCCN=[N+]=[N-].
What is the InChIKey of tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate?
The InChIKey is ZTUSFHLADVPGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N9O4P.C9H9O4P/c10-16-13-4-1-7-20-23(19,21-8-2-5-14-17-11)22-9-3-6-15-18-12;1-4-7-11-14(10,12-8-5-2)13-9-6-3/h1-9H2;1-3H,7-9H2.
What are the key properties of tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate?
tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate has a molecular weight of 559.42 g/mol, XLogP of 5.29, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-azidopropyl) phosphate;tris(prop-2-ynyl) phosphate is sourced from PubChem (CID 162218576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).