CID 59899462

C17H32B3N3O7P2 — CID 59899462

IUPAC—
SMILES[2H]C1CN(P(C)(=O)OCC2CN(P(C)(=O)OCC3CN(C)CC([B])O3)CC([B])O2)CC([B])O1
InChIInChI=1S/C17H32B3N3O7P2/c1-21-6-13(29-16(19)8-21)11-28-32(3,25)23-7-14(30-17(20)10-23)12-27-31(2,24)22-4-5-26-15(18)9-22/h13-17H,4-12H2,1-3H3/i5D
InChIKeyAGFBNFZCJNVIDG-UICOGKGYSA-N
MW485.85 g/mol
LogP-0.49
Rot. Bonds8

About CID 59899462

CID 59899462 (PubChem CID 59899462) has the molecular formula C17H32B3N3O7P2 and a molecular weight of 485.85 g/mol.

Molecular Properties

Compound NameCID 59899462
PubChem CID59899462
Molecular FormulaC17H32B3N3O7P2
Molecular Weight485.85 g/mol
Exact Mass486.21
IUPAC Name—
SMILES[2H]C1CN(P(C)(=O)OCC2CN(P(C)(=O)OCC3CN(C)CC([B])O3)CC([B])O2)CC([B])O1
InChIInChI=1S/C17H32B3N3O7P2/c1-21-6-13(29-16(19)8-21)11-28-32(3,25)23-7-14(30-17(20)10-23)12-27-31(2,24)22-4-5-26-15(18)9-22/h13-17H,4-12H2,1-3H3/i5D
InChIKeyAGFBNFZCJNVIDG-UICOGKGYSA-N
XLogP-0.49
TPSA90.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.85
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59899462?
The IUPAC name of CID 59899462 (CID 59899462) is not available.
What is the SMILES notation for CID 59899462?
The canonical SMILES for CID 59899462 is [2H]C1CN(P(C)(=O)OCC2CN(P(C)(=O)OCC3CN(C)CC([B])O3)CC([B])O2)CC([B])O1.
What is the InChIKey of CID 59899462?
The InChIKey is AGFBNFZCJNVIDG-UICOGKGYSA-N. The full InChI is InChI=1S/C17H32B3N3O7P2/c1-21-6-13(29-16(19)8-21)11-28-32(3,25)23-7-14(30-17(20)10-23)12-27-31(2,24)22-4-5-26-15(18)9-22/h13-17H,4-12H2,1-3H3/i5D.
What are the key properties of CID 59899462?
CID 59899462 has a molecular weight of 485.85 g/mol, XLogP of -0.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59899462 is sourced from PubChem (CID 59899462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).