CID 22965180

C16H28B2N3O8P — CID 22965180

IUPAC—
SMILES[B]C1CC(OC(C)C)C(COP(=O)(O)OC2C(COC(C)C)OC([B])C2N=[N+]=[N-])O1
InChIInChI=1S/C16H28B2N3O8P/c1-8(2)24-6-12-15(14(20-21-19)16(18)28-12)29-30(22,23)25-7-11-10(26-9(3)4)5-13(17)27-11/h8-16H,5-7H2,1-4H3,(H,22,23)
InChIKeyNZMBRRDRMAJFDJ-UHFFFAOYSA-N
MW443.01 g/mol
LogP1.56
Rot. Bonds11

About CID 22965180

CID 22965180 (PubChem CID 22965180) has the molecular formula C16H28B2N3O8P and a molecular weight of 443.01 g/mol.

Molecular Properties

Compound NameCID 22965180
PubChem CID22965180
Molecular FormulaC16H28B2N3O8P
Molecular Weight443.01 g/mol
Exact Mass443.18
IUPAC Name—
SMILES[B]C1CC(OC(C)C)C(COP(=O)(O)OC2C(COC(C)C)OC([B])C2N=[N+]=[N-])O1
InChIInChI=1S/C16H28B2N3O8P/c1-8(2)24-6-12-15(14(20-21-19)16(18)28-12)29-30(22,23)25-7-11-10(26-9(3)4)5-13(17)27-11/h8-16H,5-7H2,1-4H3,(H,22,23)
InChIKeyNZMBRRDRMAJFDJ-UHFFFAOYSA-N
XLogP1.56
TPSA141.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.01
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

CID 20609290
CID 20609290
CID 59991582
CID 59991582
[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 59914417
CID 159552777
CID 159552777
[(2R,3R,5S)-4-amino-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 59914593
CID 159546085
CID 159546085
CID 59925402
CID 59925402
CID 22965246
CID 22965246
CID 158329075
CID 158329075
CID 22965235
CID 22965235
CID 59914599
CID 59914599
CID 59925261
CID 59925261

Frequently Asked Questions

What is the IUPAC name of CID 22965180?
The IUPAC name of CID 22965180 (CID 22965180) is not available.
What is the SMILES notation for CID 22965180?
The canonical SMILES for CID 22965180 is [B]C1CC(OC(C)C)C(COP(=O)(O)OC2C(COC(C)C)OC([B])C2N=[N+]=[N-])O1.
What is the InChIKey of CID 22965180?
The InChIKey is NZMBRRDRMAJFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28B2N3O8P/c1-8(2)24-6-12-15(14(20-21-19)16(18)28-12)29-30(22,23)25-7-11-10(26-9(3)4)5-13(17)27-11/h8-16H,5-7H2,1-4H3,(H,22,23).
What are the key properties of CID 22965180?
CID 22965180 has a molecular weight of 443.01 g/mol, XLogP of 1.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22965180 is sourced from PubChem (CID 22965180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).