CID 135028849

C7H12BO8P — CID 135028849

IUPAC—
SMILES[B][C@@H]1O[C@H](COP(=O)(O)OC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12BO8P/c1-3(9)16-17(12,13)14-2-4-5(10)6(11)7(8)15-4/h4-7,10-11H,2H2,1H3,(H,12,13)/t4-,5-,6-,7-/m1/s1
InChIKeyWAZXAFVWRBIBRE-DBRKOABJSA-N
MW265.95 g/mol
LogP-1.72
Rot. Bonds4

About CID 135028849

CID 135028849 (PubChem CID 135028849) has the molecular formula C7H12BO8P and a molecular weight of 265.95 g/mol.

Molecular Properties

Compound NameCID 135028849
PubChem CID135028849
Molecular FormulaC7H12BO8P
Molecular Weight265.95 g/mol
Exact Mass266.04
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COP(=O)(O)OC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12BO8P/c1-3(9)16-17(12,13)14-2-4-5(10)6(11)7(8)15-4/h4-7,10-11H,2H2,1H3,(H,12,13)/t4-,5-,6-,7-/m1/s1
InChIKeyWAZXAFVWRBIBRE-DBRKOABJSA-N
XLogP-1.72
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.95
LogP ≤ 5-1.72
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

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hydroxy [(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
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[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl] acetate
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[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
[(2R,6R)-5-acetamido-6-[[[(2R,6S)-6-[[[(2R,6R)-5-acetamido-6-[[[(2R,6S)-6-[[[(2R,6R)-5-acetamido-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxan-2-yl]methyl [(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl hydrogen phosphate
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[[(2R,4S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 164962940
[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
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Frequently Asked Questions

What is the IUPAC name of CID 135028849?
The IUPAC name of CID 135028849 (CID 135028849) is not available.
What is the SMILES notation for CID 135028849?
The canonical SMILES for CID 135028849 is [B][C@@H]1O[C@H](COP(=O)(O)OC(C)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of CID 135028849?
The InChIKey is WAZXAFVWRBIBRE-DBRKOABJSA-N. The full InChI is InChI=1S/C7H12BO8P/c1-3(9)16-17(12,13)14-2-4-5(10)6(11)7(8)15-4/h4-7,10-11H,2H2,1H3,(H,12,13)/t4-,5-,6-,7-/m1/s1.
What are the key properties of CID 135028849?
CID 135028849 has a molecular weight of 265.95 g/mol, XLogP of -1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135028849 is sourced from PubChem (CID 135028849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).