[(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate

C15H26N2O9P2 — CID 10789220

IUPAC[(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate
SMILESCCOP(=O)(OCCC#N)OC[C@H]1OCC[C@@H]1OP(=O)(OCC)OCCC#N
InChIInChI=1S/C15H26N2O9P2/c1-3-21-27(18,23-10-5-8-16)25-13-15-14(7-12-20-15)26-28(19,22-4-2)24-11-6-9-17/h14-15H,3-7,10-13H2,1-2H3/t14-,15+,27?,28?/m0/s1
InChIKeyFKINSJBYGKPSPI-NLNHBIJHSA-N
MW440.33 g/mol
LogP3.33
Rot. Bonds15

About [(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate

[(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate (PubChem CID 10789220) has the molecular formula C15H26N2O9P2 and a molecular weight of 440.33 g/mol. Its IUPAC name is [(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate.

Molecular Properties

Compound Name[(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate
PubChem CID10789220
Molecular FormulaC15H26N2O9P2
Molecular Weight440.33 g/mol
Exact Mass440.11
IUPAC Name[(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate
SMILESCCOP(=O)(OCCC#N)OC[C@H]1OCC[C@@H]1OP(=O)(OCC)OCCC#N
InChIInChI=1S/C15H26N2O9P2/c1-3-21-27(18,23-10-5-8-16)25-13-15-14(7-12-20-15)26-28(19,22-4-2)24-11-6-9-17/h14-15H,3-7,10-13H2,1-2H3/t14-,15+,27?,28?/m0/s1
InChIKeyFKINSJBYGKPSPI-NLNHBIJHSA-N
XLogP3.33
TPSA146.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate?
The IUPAC name of [(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate (CID 10789220) is [(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate.
What is the SMILES notation for [(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate?
The canonical SMILES for [(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate is CCOP(=O)(OCCC#N)OC[C@H]1OCC[C@@H]1OP(=O)(OCC)OCCC#N.
What is the InChIKey of [(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate?
The InChIKey is FKINSJBYGKPSPI-NLNHBIJHSA-N. The full InChI is InChI=1S/C15H26N2O9P2/c1-3-21-27(18,23-10-5-8-16)25-13-15-14(7-12-20-15)26-28(19,22-4-2)24-11-6-9-17/h14-15H,3-7,10-13H2,1-2H3/t14-,15+,27?,28?/m0/s1.
What are the key properties of [(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate?
[(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate has a molecular weight of 440.33 g/mol, XLogP of 3.33, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate is sourced from PubChem (CID 10789220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).