barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate

C3H5BaO7P — CID 133108684

IUPACbarium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate
SMILESO=C([O-])C(CO)OP(=O)([O-])O.[Ba+2]
InChIInChI=1S/C3H7O7P.Ba/c4-1-2(3(5)6)10-11(7,8)9;/h2,4H,1H2,(H,5,6)(H2,7,8,9);/q;+2/p-2
InChIKeyVDCXVAFBCOMLAH-UHFFFAOYSA-L
MW321.37 g/mol
LogP-3.81
Rot. Bonds4

About barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate

barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate (PubChem CID 133108684) has the molecular formula C3H5BaO7P and a molecular weight of 321.37 g/mol. Its IUPAC name is barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate.

Molecular Properties

Compound Namebarium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate
PubChem CID133108684
Molecular FormulaC3H5BaO7P
Molecular Weight321.37 g/mol
Exact Mass321.88
IUPAC Namebarium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate
SMILESO=C([O-])C(CO)OP(=O)([O-])O.[Ba+2]
InChIInChI=1S/C3H7O7P.Ba/c4-1-2(3(5)6)10-11(7,8)9;/h2,4H,1H2,(H,5,6)(H2,7,8,9);/q;+2/p-2
InChIKeyVDCXVAFBCOMLAH-UHFFFAOYSA-L
XLogP-3.81
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 5-3.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroxypropan-2-yl hydrogen phosphate
CID 66557594
disodium;1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrogen phosphate
CID 172694336
2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid
CID 54283572
sodium 1,3-dihydroxypropan-2-yl phosphate
CID 19940238
magnesium 2-[carboxylato(ethoxy)methoxy]-3-hydroxypropanoate
CID 158356725
2,6-dimethylheptan-4-yl hydrogen phosphate
CID 21117595
(1-amino-2-hydroxyethyl) dihydrogen phosphate
CID 139774346
calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate
CID 175259848
(2R)-2-amino-3-hydroxypropanoate
CID 5460788
[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate
CID 139212836
disodium;1,3-dihydroxypropan-2-yl hydrogen phosphate;2,3-dihydroxypropyl hydrogen phosphate;hydrate
CID 134128771
potassium 2,3-dihydroxypropyl hydrogen phosphate
CID 23691990

Frequently Asked Questions

What is the IUPAC name of barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate?
The IUPAC name of barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate (CID 133108684) is barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate.
What is the SMILES notation for barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate?
The canonical SMILES for barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate is O=C([O-])C(CO)OP(=O)([O-])O.[Ba+2].
What is the InChIKey of barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate?
The InChIKey is VDCXVAFBCOMLAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H7O7P.Ba/c4-1-2(3(5)6)10-11(7,8)9;/h2,4H,1H2,(H,5,6)(H2,7,8,9);/q;+2/p-2.
What are the key properties of barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate?
barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate has a molecular weight of 321.37 g/mol, XLogP of -3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);3-hydroxy-2-[hydroxy(oxido)phosphoryl]oxypropanoate is sourced from PubChem (CID 133108684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).