CID 162479750

C13H18BO4PSW — CID 162479750

IUPAC—
SMILES[B][C@H]1CC[C@@H](COP(=O)(O)SCc2cc[c-]cc2)O1.[CH3-].[W+2]
InChIInChI=1S/C12H15BO4PS.CH3.W/c13-12-7-6-11(17-12)8-16-18(14,15)19-9-10-4-2-1-3-5-10;;/h2-5,11-12H,6-9H2,(H,14,15);1H3;/q2*-1;+2/t11-,12+;;/m0../s1
InChIKeyCZULSGRJEXOJDF-UVDYRLMLSA-N
MW495.98 g/mol
LogP2.96
Rot. Bonds6

About CID 162479750

CID 162479750 (PubChem CID 162479750) has the molecular formula C13H18BO4PSW and a molecular weight of 495.98 g/mol.

Molecular Properties

Compound NameCID 162479750
PubChem CID162479750
Molecular FormulaC13H18BO4PSW
Molecular Weight495.98 g/mol
Exact Mass496.03
IUPAC Name—
SMILES[B][C@H]1CC[C@@H](COP(=O)(O)SCc2cc[c-]cc2)O1.[CH3-].[W+2]
InChIInChI=1S/C12H15BO4PS.CH3.W/c13-12-7-6-11(17-12)8-16-18(14,15)19-9-10-4-2-1-3-5-10;;/h2-5,11-12H,6-9H2,(H,14,15);1H3;/q2*-1;+2/t11-,12+;;/m0../s1
InChIKeyCZULSGRJEXOJDF-UVDYRLMLSA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 162479746
CID 162479746
CID 174319424
CID 174319424
hexanal;(4-methoxyphenyl)methylsulfanyl-[(5-methyloxolan-2-yl)methoxy]phosphinic acid
CID 155685335
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid
CID 155077532
CID 158367851
CID 158367851
[(2S,5R)-5-(methylamino)oxolan-2-yl]methyl dihydrogen phosphate
CID 146511222
CID 169187680
CID 169187680
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142386433
CID 123651139
CID 123651139
[(2R,3R,4R,5S,6R)-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid
CID 102459903
oxiran-2-ylmethyl phenyl hydrogen phosphate
CID 87668878
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211

Frequently Asked Questions

What is the IUPAC name of CID 162479750?
The IUPAC name of CID 162479750 (CID 162479750) is not available.
What is the SMILES notation for CID 162479750?
The canonical SMILES for CID 162479750 is [B][C@H]1CC[C@@H](COP(=O)(O)SCc2cc[c-]cc2)O1.[CH3-].[W+2].
What is the InChIKey of CID 162479750?
The InChIKey is CZULSGRJEXOJDF-UVDYRLMLSA-N. The full InChI is InChI=1S/C12H15BO4PS.CH3.W/c13-12-7-6-11(17-12)8-16-18(14,15)19-9-10-4-2-1-3-5-10;;/h2-5,11-12H,6-9H2,(H,14,15);1H3;/q2*-1;+2/t11-,12+;;/m0../s1.
What are the key properties of CID 162479750?
CID 162479750 has a molecular weight of 495.98 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162479750 is sourced from PubChem (CID 162479750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).