CID 123584477

C8H15BO6P+ — CID 123584477

IUPAC—
SMILES[B]C1OC(CO)C(O[P+](=O)O)C1OCCC
InChIInChI=1S/C8H14BO6P/c1-2-3-13-7-6(15-16(11)12)5(4-10)14-8(7)9/h5-8,10H,2-4H2,1H3/p+1
InChIKeyZXBSSADUDJNMNM-UHFFFAOYSA-O
MW248.99 g/mol
LogP-0.30
Rot. Bonds6

About CID 123584477

CID 123584477 (PubChem CID 123584477) has the molecular formula C8H15BO6P+ and a molecular weight of 248.99 g/mol.

Molecular Properties

Compound NameCID 123584477
PubChem CID123584477
Molecular FormulaC8H15BO6P+
Molecular Weight248.99 g/mol
Exact Mass249.07
IUPAC Name—
SMILES[B]C1OC(CO)C(O[P+](=O)O)C1OCCC
InChIInChI=1S/C8H14BO6P/c1-2-3-13-7-6(15-16(11)12)5(4-10)14-8(7)9/h5-8,10H,2-4H2,1H3/p+1
InChIKeyZXBSSADUDJNMNM-UHFFFAOYSA-O
XLogP-0.30
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.99
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 170589273
CID 88985351
CID 88985351
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 166590642
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methyl-5-propoxyoxane-3,4-diol
CID 139318361
CID 147619344
CID 147619344
CID 88543139
CID 88543139
(3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol
CID 135036867
2-(hydroxymethyl)-6-propoxyoxane-3,4-diol
CID 154980808
CID 123795619
CID 123795619
CID 88871664
CID 88871664
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488

Frequently Asked Questions

What is the IUPAC name of CID 123584477?
The IUPAC name of CID 123584477 (CID 123584477) is not available.
What is the SMILES notation for CID 123584477?
The canonical SMILES for CID 123584477 is [B]C1OC(CO)C(O[P+](=O)O)C1OCCC.
What is the InChIKey of CID 123584477?
The InChIKey is ZXBSSADUDJNMNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14BO6P/c1-2-3-13-7-6(15-16(11)12)5(4-10)14-8(7)9/h5-8,10H,2-4H2,1H3/p+1.
What are the key properties of CID 123584477?
CID 123584477 has a molecular weight of 248.99 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123584477 is sourced from PubChem (CID 123584477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).