CID 177077919

C15H32B3N4O6P2 — CID 177077919

IUPAC—
SMILES[B][B][C@H]1CNC[C@@H](CO[P@@](=O)(N(C)C)N2C[C@@H](CO[P@@](C)(=O)N(C)C)O[C@@H]([B])C2)O1
InChIInChI=1S/C15H32B3N4O6P2/c1-20(2)29(5,23)25-11-13-8-22(9-14(16)27-13)30(24,21(3)4)26-10-12-6-19-7-15(18-17)28-12/h12-15,19H,6-11H2,1-5H3/t12-,13-,14+,15+,29+,30-/m0/s1
InChIKeySWOJAUGIEGCUGP-ZMNPULHOSA-N
MW458.83 g/mol
LogP-0.63
Rot. Bonds10

About CID 177077919

CID 177077919 (PubChem CID 177077919) has the molecular formula C15H32B3N4O6P2 and a molecular weight of 458.83 g/mol.

Molecular Properties

Compound NameCID 177077919
PubChem CID177077919
Molecular FormulaC15H32B3N4O6P2
Molecular Weight458.83 g/mol
Exact Mass459.21
IUPAC Name—
SMILES[B][B][C@H]1CNC[C@@H](CO[P@@](=O)(N(C)C)N2C[C@@H](CO[P@@](C)(=O)N(C)C)O[C@@H]([B])C2)O1
InChIInChI=1S/C15H32B3N4O6P2/c1-20(2)29(5,23)25-11-13-8-22(9-14(16)27-13)30(24,21(3)4)26-10-12-6-19-7-15(18-17)28-12/h12-15,19H,6-11H2,1-5H3/t12-,13-,14+,15+,29+,30-/m0/s1
InChIKeySWOJAUGIEGCUGP-ZMNPULHOSA-N
XLogP-0.63
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.83
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 177077919?
The IUPAC name of CID 177077919 (CID 177077919) is not available.
What is the SMILES notation for CID 177077919?
The canonical SMILES for CID 177077919 is [B][B][C@H]1CNC[C@@H](CO[P@@](=O)(N(C)C)N2C[C@@H](CO[P@@](C)(=O)N(C)C)O[C@@H]([B])C2)O1.
What is the InChIKey of CID 177077919?
The InChIKey is SWOJAUGIEGCUGP-ZMNPULHOSA-N. The full InChI is InChI=1S/C15H32B3N4O6P2/c1-20(2)29(5,23)25-11-13-8-22(9-14(16)27-13)30(24,21(3)4)26-10-12-6-19-7-15(18-17)28-12/h12-15,19H,6-11H2,1-5H3/t12-,13-,14+,15+,29+,30-/m0/s1.
What are the key properties of CID 177077919?
CID 177077919 has a molecular weight of 458.83 g/mol, XLogP of -0.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177077919 is sourced from PubChem (CID 177077919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).