CID 167657546

C7H14BFN3O12P3 — CID 167657546

IUPAC—
SMILES[B][C@H]1CC(OC(C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C7H14BFN3O12P3/c1-7(9,11-12-10)22-4-2-6(8)21-5(4)3-20-26(16,17)24-27(18,19)23-25(13,14)15/h4-6H,2-3H2,1H3,(H,16,17)(H,18,19)(H2,13,14,15)/t4?,5-,6-,7?/m1/s1
InChIKeyZCAUYULLXLEKAK-RKXXOXFUSA-N
MW454.93 g/mol
LogP0.95
Rot. Bonds10

About CID 167657546

CID 167657546 (PubChem CID 167657546) has the molecular formula C7H14BFN3O12P3 and a molecular weight of 454.93 g/mol.

Molecular Properties

Compound NameCID 167657546
PubChem CID167657546
Molecular FormulaC7H14BFN3O12P3
Molecular Weight454.93 g/mol
Exact Mass454.99
IUPAC Name—
SMILES[B][C@H]1CC(OC(C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C7H14BFN3O12P3/c1-7(9,11-12-10)22-4-2-6(8)21-5(4)3-20-26(16,17)24-27(18,19)23-25(13,14)15/h4-6H,2-3H2,1H3,(H,16,17)(H,18,19)(H2,13,14,15)/t4?,5-,6-,7?/m1/s1
InChIKeyZCAUYULLXLEKAK-RKXXOXFUSA-N
XLogP0.95
TPSA227.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 50.95
H-Bond Donors ≤ 54
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': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

CID 158606608
CID 158606608
[[(2R,5R)-3-[(1R)-1-azido-1-fluoroethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158611182
CID 147499014
CID 147499014
CID 166057526
CID 166057526
[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167702141
CID 147341265
CID 147341265
[[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167543684
CID 161379011
CID 161379011
CID 153446261
CID 153446261
CID 58593490
CID 58593490
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
CID 59084172
CID 59084172

Frequently Asked Questions

What is the IUPAC name of CID 167657546?
The IUPAC name of CID 167657546 (CID 167657546) is not available.
What is the SMILES notation for CID 167657546?
The canonical SMILES for CID 167657546 is [B][C@H]1CC(OC(C)(F)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of CID 167657546?
The InChIKey is ZCAUYULLXLEKAK-RKXXOXFUSA-N. The full InChI is InChI=1S/C7H14BFN3O12P3/c1-7(9,11-12-10)22-4-2-6(8)21-5(4)3-20-26(16,17)24-27(18,19)23-25(13,14)15/h4-6H,2-3H2,1H3,(H,16,17)(H,18,19)(H2,13,14,15)/t4?,5-,6-,7?/m1/s1.
What are the key properties of CID 167657546?
CID 167657546 has a molecular weight of 454.93 g/mol, XLogP of 0.95, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167657546 is sourced from PubChem (CID 167657546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).