CID 158606608

C8H17BN3O12P3 — CID 158606608

IUPAC—
SMILES[B][C@H]1CC(OC(C)(C)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C8H17BN3O12P3/c1-8(2,11-12-10)22-5-3-7(9)21-6(5)4-20-26(16,17)24-27(18,19)23-25(13,14)15/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)(H2,13,14,15)/t5?,6-,7-/m1/s1
InChIKeyJQDWVKJVFHKYBY-JXBXZBNISA-N
MW450.97 g/mol
LogP1.04
Rot. Bonds10

About CID 158606608

CID 158606608 (PubChem CID 158606608) has the molecular formula C8H17BN3O12P3 and a molecular weight of 450.97 g/mol.

Molecular Properties

Compound NameCID 158606608
PubChem CID158606608
Molecular FormulaC8H17BN3O12P3
Molecular Weight450.97 g/mol
Exact Mass451.01
IUPAC Name—
SMILES[B][C@H]1CC(OC(C)(C)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C8H17BN3O12P3/c1-8(2,11-12-10)22-5-3-7(9)21-6(5)4-20-26(16,17)24-27(18,19)23-25(13,14)15/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)(H2,13,14,15)/t5?,6-,7-/m1/s1
InChIKeyJQDWVKJVFHKYBY-JXBXZBNISA-N
XLogP1.04
TPSA227.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 51.04
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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[[(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
[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167702141
[[(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 158606608?
The IUPAC name of CID 158606608 (CID 158606608) is not available.
What is the SMILES notation for CID 158606608?
The canonical SMILES for CID 158606608 is [B][C@H]1CC(OC(C)(C)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of CID 158606608?
The InChIKey is JQDWVKJVFHKYBY-JXBXZBNISA-N. The full InChI is InChI=1S/C8H17BN3O12P3/c1-8(2,11-12-10)22-5-3-7(9)21-6(5)4-20-26(16,17)24-27(18,19)23-25(13,14)15/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)(H2,13,14,15)/t5?,6-,7-/m1/s1.
What are the key properties of CID 158606608?
CID 158606608 has a molecular weight of 450.97 g/mol, XLogP of 1.04, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158606608 is sourced from PubChem (CID 158606608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).