CID 21063286

C15H31BN2O7P2 — CID 21063286

IUPAC—
SMILES[B]C1CN(P(C)(=O)OC)CC(COP(C)(=O)N2CC(C)OC(COC)C2)O1
InChIInChI=1S/C15H31BN2O7P2/c1-12-6-17(7-13(24-12)10-21-2)27(5,20)23-11-14-8-18(9-15(16)25-14)26(4,19)22-3/h12-15H,6-11H2,1-5H3
InChIKeyGTBLMMJTVOQLIB-UHFFFAOYSA-N
MW424.18 g/mol
LogP1.23
Rot. Bonds8

About CID 21063286

CID 21063286 (PubChem CID 21063286) has the molecular formula C15H31BN2O7P2 and a molecular weight of 424.18 g/mol.

Molecular Properties

Compound NameCID 21063286
PubChem CID21063286
Molecular FormulaC15H31BN2O7P2
Molecular Weight424.18 g/mol
Exact Mass424.17
IUPAC Name—
SMILES[B]C1CN(P(C)(=O)OC)CC(COP(C)(=O)N2CC(C)OC(COC)C2)O1
InChIInChI=1S/C15H31BN2O7P2/c1-12-6-17(7-13(24-12)10-21-2)27(5,20)23-11-14-8-18(9-15(16)25-14)26(4,19)22-3/h12-15H,6-11H2,1-5H3
InChIKeyGTBLMMJTVOQLIB-UHFFFAOYSA-N
XLogP1.23
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.18
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 21063286 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 CID 21063286?
The IUPAC name of CID 21063286 (CID 21063286) is not available.
What is the SMILES notation for CID 21063286?
The canonical SMILES for CID 21063286 is [B]C1CN(P(C)(=O)OC)CC(COP(C)(=O)N2CC(C)OC(COC)C2)O1.
What is the InChIKey of CID 21063286?
The InChIKey is GTBLMMJTVOQLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31BN2O7P2/c1-12-6-17(7-13(24-12)10-21-2)27(5,20)23-11-14-8-18(9-15(16)25-14)26(4,19)22-3/h12-15H,6-11H2,1-5H3.
What are the key properties of CID 21063286?
CID 21063286 has a molecular weight of 424.18 g/mol, XLogP of 1.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21063286 is sourced from PubChem (CID 21063286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).