CID 131865245

C6H13BaO9P — CID 131865245

IUPAC—
SMILESO=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O.[Ba]
InChIInChI=1S/C6H13O9P.Ba/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;/h2-10H,1H2,(H2,11,12,13);/t2-,3-,4+,5+,6?;/m1./s1
InChIKeyBZMFQPPDGDFLHC-XXIBIAAKSA-N
MW397.46 g/mol
LogP-3.49
Rot. Bonds3

About CID 131865245

CID 131865245 (PubChem CID 131865245) has the molecular formula C6H13BaO9P and a molecular weight of 397.46 g/mol.

Molecular Properties

Compound NameCID 131865245
PubChem CID131865245
Molecular FormulaC6H13BaO9P
Molecular Weight397.46 g/mol
Exact Mass397.93
IUPAC Name—
SMILESO=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O.[Ba]
InChIInChI=1S/C6H13O9P.Ba/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;/h2-10H,1H2,(H2,11,12,13);/t2-,3-,4+,5+,6?;/m1./s1
InChIKeyBZMFQPPDGDFLHC-XXIBIAAKSA-N
XLogP-3.49
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 5-3.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167077165
[(2R,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 91746440
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46876838
barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 173352052
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl dihydrogen phosphate
CID 91858270
methyl-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]phosphinic acid
CID 89181885
[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxyphosphonamidic acid
CID 167491505
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 42609823
[(2R,3S,4S,5R,6R)-4-amino-3,5,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 10912218
disodium;[(2S,3R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 171380674
2-[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethyl dihydrogen phosphate
CID 101430180
disodium;[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 45052218

Frequently Asked Questions

What is the IUPAC name of CID 131865245?
The IUPAC name of CID 131865245 (CID 131865245) is not available.
What is the SMILES notation for CID 131865245?
The canonical SMILES for CID 131865245 is O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O.[Ba].
What is the InChIKey of CID 131865245?
The InChIKey is BZMFQPPDGDFLHC-XXIBIAAKSA-N. The full InChI is InChI=1S/C6H13O9P.Ba/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;/h2-10H,1H2,(H2,11,12,13);/t2-,3-,4+,5+,6?;/m1./s1.
What are the key properties of CID 131865245?
CID 131865245 has a molecular weight of 397.46 g/mol, XLogP of -3.49, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131865245 is sourced from PubChem (CID 131865245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).