[2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane

C12H28NO8P — CID 178164252

IUPAC[2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane
SMILESCCC.CNCCOP(O)OCC(COC=O)OC=O.CO
InChIInChI=1S/C8H16NO7P.C3H8.CH4O/c1-9-2-3-15-17(12)16-5-8(14-7-11)4-13-6-10;1-3-2;1-2/h6-9,12H,2-5H2,1H3;3H2,1-2H3;2H,1H3
InChIKeyKVZIUCDHSMSJJS-UHFFFAOYSA-N
MW345.33 g/mol
LogP0.20
Rot. Bonds12

About [2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane

[2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane (PubChem CID 178164252) has the molecular formula C12H28NO8P and a molecular weight of 345.33 g/mol. Its IUPAC name is [2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane.

Molecular Properties

Compound Name[2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane
PubChem CID178164252
Molecular FormulaC12H28NO8P
Molecular Weight345.33 g/mol
Exact Mass345.16
IUPAC Name[2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane
SMILESCCC.CNCCOP(O)OCC(COC=O)OC=O.CO
InChIInChI=1S/C8H16NO7P.C3H8.CH4O/c1-9-2-3-15-17(12)16-5-8(14-7-11)4-13-6-10;1-3-2;1-2/h6-9,12H,2-5H2,1H3;3H2,1-2H3;2H,1H3
InChIKeyKVZIUCDHSMSJJS-UHFFFAOYSA-N
XLogP0.20
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane?
The IUPAC name of [2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane (CID 178164252) is [2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane.
What is the SMILES notation for [2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane?
The canonical SMILES for [2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane is CCC.CNCCOP(O)OCC(COC=O)OC=O.CO.
What is the InChIKey of [2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane?
The InChIKey is KVZIUCDHSMSJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO7P.C3H8.CH4O/c1-9-2-3-15-17(12)16-5-8(14-7-11)4-13-6-10;1-3-2;1-2/h6-9,12H,2-5H2,1H3;3H2,1-2H3;2H,1H3.
What are the key properties of [2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane?
[2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane has a molecular weight of 345.33 g/mol, XLogP of 0.20, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphanyl]oxypropyl] formate;methanol;propane is sourced from PubChem (CID 178164252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).