CID 58427559

C8H13BO5PS- — CID 58427559

IUPAC—
SMILES[B]C1OC2(COC)COC1[C@H]2OP(C)([O-])=S
InChIInChI=1S/C8H14BO5PS/c1-11-3-8-4-12-5(7(9)13-8)6(8)14-15(2,10)16/h5-7H,3-4H2,1-2H3,(H,10,16)/p-1/t5?,6-,7?,8?,15?/m1/s1
InChIKeyTXTLCVMNZIGONT-POMLKGKHSA-M
MW263.04 g/mol
LogP-1.02
Rot. Bonds4

About CID 58427559

CID 58427559 (PubChem CID 58427559) has the molecular formula C8H13BO5PS- and a molecular weight of 263.04 g/mol.

Molecular Properties

Compound NameCID 58427559
PubChem CID58427559
Molecular FormulaC8H13BO5PS-
Molecular Weight263.04 g/mol
Exact Mass263.03
IUPAC Name—
SMILES[B]C1OC2(COC)COC1[C@H]2OP(C)([O-])=S
InChIInChI=1S/C8H14BO5PS/c1-11-3-8-4-12-5(7(9)13-8)6(8)14-15(2,10)16/h5-7H,3-4H2,1-2H3,(H,10,16)/p-1/t5?,6-,7?,8?,15?/m1/s1
InChIKeyTXTLCVMNZIGONT-POMLKGKHSA-M
XLogP-1.02
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.04
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate
CID 130368081

Frequently Asked Questions

What is the IUPAC name of CID 58427559?
The IUPAC name of CID 58427559 (CID 58427559) is not available.
What is the SMILES notation for CID 58427559?
The canonical SMILES for CID 58427559 is [B]C1OC2(COC)COC1[C@H]2OP(C)([O-])=S.
What is the InChIKey of CID 58427559?
The InChIKey is TXTLCVMNZIGONT-POMLKGKHSA-M. The full InChI is InChI=1S/C8H14BO5PS/c1-11-3-8-4-12-5(7(9)13-8)6(8)14-15(2,10)16/h5-7H,3-4H2,1-2H3,(H,10,16)/p-1/t5?,6-,7?,8?,15?/m1/s1.
What are the key properties of CID 58427559?
CID 58427559 has a molecular weight of 263.04 g/mol, XLogP of -1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58427559 is sourced from PubChem (CID 58427559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).