About CID 90176338
CID 90176338 (PubChem CID 90176338) has the molecular formula C5H13BNO12P3
and a molecular weight of 382.89 g/mol.
Molecular Properties
| Compound Name | CID 90176338 |
|---|
| PubChem CID | 90176338 |
|---|
| Molecular Formula | C5H13BNO12P3 |
|---|
| Molecular Weight | 382.89 g/mol |
|---|
| Exact Mass | 382.97 |
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| IUPAC Name | — |
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| SMILES | [B][C@@H]1N[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
|---|
| InChI | InChI=1S/C5H13BNO12P3/c6-5-4(9)3(8)2(7-5)1-17-21(13,14)19-22(15,16)18-20(10,11)12/h2-5,7-9H,1H2,(H,13,14)(H,15,16)(H2,10,11,12)/t2-,3-,4-,5-/m1/s1 |
|---|
| InChIKey | NNOMVRINFRMHHM-TXICZTDVSA-N |
|---|
| XLogP | -2.48 |
|---|
| TPSA | 212.31 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 22 |
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| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 382.89 |
| LogP ≤ 5 | -2.48 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 9 |
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 90176338?
The IUPAC name of CID 90176338 (CID 90176338) is not available.
What is the SMILES notation for CID 90176338?
The canonical SMILES for CID 90176338 is [B][C@@H]1N[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of CID 90176338?
The InChIKey is NNOMVRINFRMHHM-TXICZTDVSA-N. The full InChI is InChI=1S/C5H13BNO12P3/c6-5-4(9)3(8)2(7-5)1-17-21(13,14)19-22(15,16)18-20(10,11)12/h2-5,7-9H,1H2,(H,13,14)(H,15,16)(H2,10,11,12)/t2-,3-,4-,5-/m1/s1.
What are the key properties of CID 90176338?
CID 90176338 has a molecular weight of 382.89 g/mol, XLogP of -2.48, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90176338 is sourced from PubChem (CID 90176338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).