CID 161101261

C11H20BO7PS — CID 161101261

IUPAC—
SMILES[B][C@H]1C[C@@H](OP(O)(=S)OC[C@H]2O[C@@H](C)C[C@H]2O)[C@@H](CO)O1
InChIInChI=1S/C11H20BO7PS/c1-6-2-7(14)10(17-6)5-16-20(15,21)19-8-3-11(12)18-9(8)4-13/h6-11,13-14H,2-5H2,1H3,(H,15,21)/t6-,7+,8+,9+,10+,11+,20?/m0/s1
InChIKeyZEVVDSIREODQMA-FBZQLWKRSA-N
MW338.13 g/mol
LogP-0.58
Rot. Bonds6

About CID 161101261

CID 161101261 (PubChem CID 161101261) has the molecular formula C11H20BO7PS and a molecular weight of 338.13 g/mol.

Molecular Properties

Compound NameCID 161101261
PubChem CID161101261
Molecular FormulaC11H20BO7PS
Molecular Weight338.13 g/mol
Exact Mass338.08
IUPAC Name—
SMILES[B][C@H]1C[C@@H](OP(O)(=S)OC[C@H]2O[C@@H](C)C[C@H]2O)[C@@H](CO)O1
InChIInChI=1S/C11H20BO7PS/c1-6-2-7(14)10(17-6)5-16-20(15,21)19-8-3-11(12)18-9(8)4-13/h6-11,13-14H,2-5H2,1H3,(H,15,21)/t6-,7+,8+,9+,10+,11+,20?/m0/s1
InChIKeyZEVVDSIREODQMA-FBZQLWKRSA-N
XLogP-0.58
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.13
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol
CID 22894604
2-[[[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-methyloxolan-3-ol
CID 22894603
CID 158919548
CID 158919548
CID 91175686
CID 91175686
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182
CID 91242813
CID 91242813
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913
CID 159552777
CID 159552777
CID 20609290
CID 20609290
CID 161313824
CID 161313824
CID 159546085
CID 159546085

Frequently Asked Questions

What is the IUPAC name of CID 161101261?
The IUPAC name of CID 161101261 (CID 161101261) is not available.
What is the SMILES notation for CID 161101261?
The canonical SMILES for CID 161101261 is [B][C@H]1C[C@@H](OP(O)(=S)OC[C@H]2O[C@@H](C)C[C@H]2O)[C@@H](CO)O1.
What is the InChIKey of CID 161101261?
The InChIKey is ZEVVDSIREODQMA-FBZQLWKRSA-N. The full InChI is InChI=1S/C11H20BO7PS/c1-6-2-7(14)10(17-6)5-16-20(15,21)19-8-3-11(12)18-9(8)4-13/h6-11,13-14H,2-5H2,1H3,(H,15,21)/t6-,7+,8+,9+,10+,11+,20?/m0/s1.
What are the key properties of CID 161101261?
CID 161101261 has a molecular weight of 338.13 g/mol, XLogP of -0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161101261 is sourced from PubChem (CID 161101261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).