CID 159489647

C13H23B3O9P — CID 159489647

IUPAC—
SMILES[B][B][C@@H]1O[C@H](COP(=O)(O)OC2[C@@H](COC)O[C@@H]([B])[C@H]2O)C(OC)[C@@H]1C
InChIInChI=1S/C13H23B3O9P/c1-6-10(21-3)8(24-13(6)16-15)5-22-26(18,19)25-11-7(4-20-2)23-12(14)9(11)17/h6-13,17H,4-5H2,1-3H3,(H,18,19)/t6-,7+,8+,9-,10?,11?,12+,13+/m0/s1
InChIKeyHVMPDVRNEKNZHF-ZFDCMLHKSA-N
MW386.73 g/mol
LogP-1.45
Rot. Bonds9

About CID 159489647

CID 159489647 (PubChem CID 159489647) has the molecular formula C13H23B3O9P and a molecular weight of 386.73 g/mol.

Molecular Properties

Compound NameCID 159489647
PubChem CID159489647
Molecular FormulaC13H23B3O9P
Molecular Weight386.73 g/mol
Exact Mass387.14
IUPAC Name—
SMILES[B][B][C@@H]1O[C@H](COP(=O)(O)OC2[C@@H](COC)O[C@@H]([B])[C@H]2O)C(OC)[C@@H]1C
InChIInChI=1S/C13H23B3O9P/c1-6-10(21-3)8(24-13(6)16-15)5-22-26(18,19)25-11-7(4-20-2)23-12(14)9(11)17/h6-13,17H,4-5H2,1-3H3,(H,18,19)/t6-,7+,8+,9-,10?,11?,12+,13+/m0/s1
InChIKeyHVMPDVRNEKNZHF-ZFDCMLHKSA-N
XLogP-1.45
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.73
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 159888747
CID 159888747
CID 88543139
CID 88543139
CID 59905781
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CID 153446261
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CID 140681963
[(2R,3S,4S,5S)-2-(dihydroxyphosphinothioyloxymethyl)-4,5-dimethyloxolan-3-yl] [(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methyl hydrogen phosphate
CID 59408121

Frequently Asked Questions

What is the IUPAC name of CID 159489647?
The IUPAC name of CID 159489647 (CID 159489647) is not available.
What is the SMILES notation for CID 159489647?
The canonical SMILES for CID 159489647 is [B][B][C@@H]1O[C@H](COP(=O)(O)OC2[C@@H](COC)O[C@@H]([B])[C@H]2O)C(OC)[C@@H]1C.
What is the InChIKey of CID 159489647?
The InChIKey is HVMPDVRNEKNZHF-ZFDCMLHKSA-N. The full InChI is InChI=1S/C13H23B3O9P/c1-6-10(21-3)8(24-13(6)16-15)5-22-26(18,19)25-11-7(4-20-2)23-12(14)9(11)17/h6-13,17H,4-5H2,1-3H3,(H,18,19)/t6-,7+,8+,9-,10?,11?,12+,13+/m0/s1.
What are the key properties of CID 159489647?
CID 159489647 has a molecular weight of 386.73 g/mol, XLogP of -1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159489647 is sourced from PubChem (CID 159489647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).