CID 59914599

C17H29B2N3O8P- — CID 59914599

IUPAC—
SMILES[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(=O)([O-])O[C@@H]2C[C@H]([B])O[C@]2(CN=[N+]=[N-])COC(C)C)O1
InChIInChI=1S/C17H30B2N3O8P/c1-10(2)25-9-17(8-21-22-20)14(6-16(19)29-17)30-31(23,24)26-7-13-12(27-11(3)4)5-15(18)28-13/h10-16H,5-9H2,1-4H3,(H,23,24)/p-1/t12-,13-,14-,15-,16-,17-/m1/s1
InChIKeyDUWYCNZOUOAHEQ-HDKMNVHJSA-M
MW456.03 g/mol
LogP1.32
Rot. Bonds12

About CID 59914599

CID 59914599 (PubChem CID 59914599) has the molecular formula C17H29B2N3O8P- and a molecular weight of 456.03 g/mol.

Molecular Properties

Compound NameCID 59914599
PubChem CID59914599
Molecular FormulaC17H29B2N3O8P-
Molecular Weight456.03 g/mol
Exact Mass456.19
IUPAC Name—
SMILES[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(=O)([O-])O[C@@H]2C[C@H]([B])O[C@]2(CN=[N+]=[N-])COC(C)C)O1
InChIInChI=1S/C17H30B2N3O8P/c1-10(2)25-9-17(8-21-22-20)14(6-16(19)29-17)30-31(23,24)26-7-13-12(27-11(3)4)5-15(18)28-13/h10-16H,5-9H2,1-4H3,(H,23,24)/p-1/t12-,13-,14-,15-,16-,17-/m1/s1
InChIKeyDUWYCNZOUOAHEQ-HDKMNVHJSA-M
XLogP1.32
TPSA144.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 59914599?
The IUPAC name of CID 59914599 (CID 59914599) is not available.
What is the SMILES notation for CID 59914599?
The canonical SMILES for CID 59914599 is [B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(=O)([O-])O[C@@H]2C[C@H]([B])O[C@]2(CN=[N+]=[N-])COC(C)C)O1.
What is the InChIKey of CID 59914599?
The InChIKey is DUWYCNZOUOAHEQ-HDKMNVHJSA-M. The full InChI is InChI=1S/C17H30B2N3O8P/c1-10(2)25-9-17(8-21-22-20)14(6-16(19)29-17)30-31(23,24)26-7-13-12(27-11(3)4)5-15(18)28-13/h10-16H,5-9H2,1-4H3,(H,23,24)/p-1/t12-,13-,14-,15-,16-,17-/m1/s1.
What are the key properties of CID 59914599?
CID 59914599 has a molecular weight of 456.03 g/mol, XLogP of 1.32, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59914599 is sourced from PubChem (CID 59914599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).