CID 159437246

C44H92B8O49P10Se — CID 159437246

IUPAC—
SMILESC.[B][C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OC.[B][C@@H]1O[C@H](COP(C)(=O)OP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP(O)(=[Se])OP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP([B])(=O)OP(=O)(O)O)[C@@H](O)C1C
InChIInChI=1S/C7H15BO8P2.C6H12B2O8P2.C6H13BO8P2Se.C6H12BO7P.3C6H12BO6P.CH4/c1-4-6(9)5(15-7(4)8)3-14-17(2,10)16-18(11,12)13;1-3-5(9)4(15-6(3)7)2-14-17(8,10)16-18(11,12)13;1-3-5(8)4(14-6(3)7)2-13-17(12,18)15-16(9,10)11;1-12-5-4(8)3(14-6(5)7)2-13-15(9,10)11;3*1-3-5(8)4(13-6(3)7)2-12-14(9,10)11;/h4-7,9H,3H2,1-2H3,(H2,11,12,13);3-6,9H,2H2,1H3,(H2,11,12,13);3-6,8H,2H2,1H3,(H,12,18)(H2,9,10,11);3-6,8H,2H2,1H3,(H2,9,10,11);3*3-6,8H,2H2,1H3,(H2,9,10,11);1H4/t4?,5-,6+,7-,17?;2*3?,4-,5+,6-,17?;3-,4-,5-,6-;3*3?,4-,5+,6-;/m1111111./s1
InChIKeyDMRSPMKDERCHHH-MEVLMFOHSA-N
MW1880.37 g/mol
LogP-6.09
Rot. Bonds28

About CID 159437246

CID 159437246 (PubChem CID 159437246) has the molecular formula C44H92B8O49P10Se and a molecular weight of 1880.37 g/mol.

Molecular Properties

Compound NameCID 159437246
PubChem CID159437246
Molecular FormulaC44H92B8O49P10Se
Molecular Weight1880.37 g/mol
Exact Mass1882.20
IUPAC Name—
SMILESC.[B][C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OC.[B][C@@H]1O[C@H](COP(C)(=O)OP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP(O)(=[Se])OP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP([B])(=O)OP(=O)(O)O)[C@@H](O)C1C
InChIInChI=1S/C7H15BO8P2.C6H12B2O8P2.C6H13BO8P2Se.C6H12BO7P.3C6H12BO6P.CH4/c1-4-6(9)5(15-7(4)8)3-14-17(2,10)16-18(11,12)13;1-3-5(9)4(15-6(3)7)2-14-17(8,10)16-18(11,12)13;1-3-5(8)4(14-6(3)7)2-13-17(12,18)15-16(9,10)11;1-12-5-4(8)3(14-6(5)7)2-13-15(9,10)11;3*1-3-5(8)4(13-6(3)7)2-12-14(9,10)11;/h4-7,9H,3H2,1-2H3,(H2,11,12,13);3-6,9H,2H2,1H3,(H2,11,12,13);3-6,8H,2H2,1H3,(H,12,18)(H2,9,10,11);3-6,8H,2H2,1H3,(H2,9,10,11);3*3-6,8H,2H2,1H3,(H2,9,10,11);1H4/t4?,5-,6+,7-,17?;2*3?,4-,5+,6-,17?;3-,4-,5-,6-;3*3?,4-,5+,6-;/m1111111./s1
InChIKeyDMRSPMKDERCHHH-MEVLMFOHSA-N
XLogP-6.09
TPSA764.83 Ų
H-Bond Donors22
H-Bond Acceptors35
Rotatable Bonds28
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001880.37
LogP ≤ 5-6.09
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

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Related Compounds

CID 159251594
CID 159251594
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CID 163774685
CID 59911974
CID 59911974
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
CID 158755697
CID 158755697
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182
2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid
CID 159754254
[(2R,3S,4S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]methoxy-methylphosphinic acid
CID 158256198
[hydroxy-[hydroxy-[[(2R,3R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-methylphosphinic acid
CID 160945376
CID 131865245
CID 131865245
CID 133112741
CID 133112741
[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167077165

Frequently Asked Questions

What is the IUPAC name of CID 159437246?
The IUPAC name of CID 159437246 (CID 159437246) is not available.
What is the SMILES notation for CID 159437246?
The canonical SMILES for CID 159437246 is C.[B][C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OC.[B][C@@H]1O[C@H](COP(C)(=O)OP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP(O)(=[Se])OP(=O)(O)O)[C@@H](O)C1C.[B][C@@H]1O[C@H](COP([B])(=O)OP(=O)(O)O)[C@@H](O)C1C.
What is the InChIKey of CID 159437246?
The InChIKey is DMRSPMKDERCHHH-MEVLMFOHSA-N. The full InChI is InChI=1S/C7H15BO8P2.C6H12B2O8P2.C6H13BO8P2Se.C6H12BO7P.3C6H12BO6P.CH4/c1-4-6(9)5(15-7(4)8)3-14-17(2,10)16-18(11,12)13;1-3-5(9)4(15-6(3)7)2-14-17(8,10)16-18(11,12)13;1-3-5(8)4(14-6(3)7)2-13-17(12,18)15-16(9,10)11;1-12-5-4(8)3(14-6(5)7)2-13-15(9,10)11;3*1-3-5(8)4(13-6(3)7)2-12-14(9,10)11;/h4-7,9H,3H2,1-2H3,(H2,11,12,13);3-6,9H,2H2,1H3,(H2,11,12,13);3-6,8H,2H2,1H3,(H,12,18)(H2,9,10,11);3-6,8H,2H2,1H3,(H2,9,10,11);3*3-6,8H,2H2,1H3,(H2,9,10,11);1H4/t4?,5-,6+,7-,17?;2*3?,4-,5+,6-,17?;3-,4-,5-,6-;3*3?,4-,5+,6-;/m1111111./s1.
What are the key properties of CID 159437246?
CID 159437246 has a molecular weight of 1880.37 g/mol, XLogP of -6.09, 28 rotatable bonds, 22 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159437246 is sourced from PubChem (CID 159437246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).