CID 147499014

C5H13BNO12P3 — CID 147499014

IUPAC—
SMILES[B]C1C[C@@H](ON)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C5H13BNO12P3/c6-5-1-3(17-7)4(16-5)2-15-21(11,12)19-22(13,14)18-20(8,9)10/h3-5H,1-2,7H2,(H,11,12)(H,13,14)(H2,8,9,10)/t3-,4-,5?/m1/s1
InChIKeyJVTVAPJDDVSKIZ-ZZKAVYKESA-N
MW382.89 g/mol
LogP-1.13
Rot. Bonds8

About CID 147499014

CID 147499014 (PubChem CID 147499014) has the molecular formula C5H13BNO12P3 and a molecular weight of 382.89 g/mol.

Molecular Properties

Compound NameCID 147499014
PubChem CID147499014
Molecular FormulaC5H13BNO12P3
Molecular Weight382.89 g/mol
Exact Mass382.97
IUPAC Name—
SMILES[B]C1C[C@@H](ON)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C5H13BNO12P3/c6-5-1-3(17-7)4(16-5)2-15-21(11,12)19-22(13,14)18-20(8,9)10/h3-5H,1-2,7H2,(H,11,12)(H,13,14)(H2,8,9,10)/t3-,4-,5?/m1/s1
InChIKeyJVTVAPJDDVSKIZ-ZZKAVYKESA-N
XLogP-1.13
TPSA204.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 161379011
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CID 153446261
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170904674
CID 58593490
CID 58593490
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
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[hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 164978112
CID 166590049
CID 166590049
3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate
CID 87089279

Frequently Asked Questions

What is the IUPAC name of CID 147499014?
The IUPAC name of CID 147499014 (CID 147499014) is not available.
What is the SMILES notation for CID 147499014?
The canonical SMILES for CID 147499014 is [B]C1C[C@@H](ON)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of CID 147499014?
The InChIKey is JVTVAPJDDVSKIZ-ZZKAVYKESA-N. The full InChI is InChI=1S/C5H13BNO12P3/c6-5-1-3(17-7)4(16-5)2-15-21(11,12)19-22(13,14)18-20(8,9)10/h3-5H,1-2,7H2,(H,11,12)(H,13,14)(H2,8,9,10)/t3-,4-,5?/m1/s1.
What are the key properties of CID 147499014?
CID 147499014 has a molecular weight of 382.89 g/mol, XLogP of -1.13, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147499014 is sourced from PubChem (CID 147499014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).