calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride

C6H12CaNaO9P — CID 173070633

IUPACcalcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride
SMILESO=C1O[C@H]([C@@H](O)CO)C(OP(=O)(O)O)=C1O.[Ca+2].[H-].[H-].[H-].[Na+]
InChIInChI=1S/C6H9O9P.Ca.Na.3H/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4;;;;;/h2,4,7-9H,1H2,(H2,11,12,13);;;;;/q;+2;+1;3*-1/t2-,4+;;;;;/m0...../s1
InChIKeyJXVMFWUPXWYPCK-NLBXRHDGSA-N
MW322.20 g/mol
LogP-4.90
Rot. Bonds4

About calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride

calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride (PubChem CID 173070633) has the molecular formula C6H12CaNaO9P and a molecular weight of 322.20 g/mol. Its IUPAC name is calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride.

Molecular Properties

Compound Namecalcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride
PubChem CID173070633
Molecular FormulaC6H12CaNaO9P
Molecular Weight322.20 g/mol
Exact Mass321.97
IUPAC Namecalcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride
SMILESO=C1O[C@H]([C@@H](O)CO)C(OP(=O)(O)O)=C1O.[Ca+2].[H-].[H-].[H-].[Na+]
InChIInChI=1S/C6H9O9P.Ca.Na.3H/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4;;;;;/h2,4,7-9H,1H2,(H2,11,12,13);;;;;/q;+2;+1;3*-1/t2-,4+;;;;;/m0...../s1
InChIKeyJXVMFWUPXWYPCK-NLBXRHDGSA-N
XLogP-4.90
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 5-4.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride with MolForge

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Related Compounds

sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate
CID 23676804
sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate
CID 101209518
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-hydroxy-2H-furan-5-one
CID 66655329
[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 54690328
[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 130404672
2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate
CID 68932761
trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hydride
CID 173003936
l-ascorbic acid-2-phosphate magnesium salt
CID 54710612
CID 172873209
CID 172873209
(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;phosphoric acid
CID 174800617
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-[(2,2-dioxo-1,3,2,4-dioxathiastibetan-4-yl)oxy]-4-hydroxy-2H-furan-5-one
CID 141231740
sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54719295

Frequently Asked Questions

What is the IUPAC name of calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride?
The IUPAC name of calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride (CID 173070633) is calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride.
What is the SMILES notation for calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride?
The canonical SMILES for calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride is O=C1O[C@H]([C@@H](O)CO)C(OP(=O)(O)O)=C1O.[Ca+2].[H-].[H-].[H-].[Na+].
What is the InChIKey of calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride?
The InChIKey is JXVMFWUPXWYPCK-NLBXRHDGSA-N. The full InChI is InChI=1S/C6H9O9P.Ca.Na.3H/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4;;;;;/h2,4,7-9H,1H2,(H2,11,12,13);;;;;/q;+2;+1;3*-1/t2-,4+;;;;;/m0...../s1.
What are the key properties of calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride?
calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride has a molecular weight of 322.20 g/mol, XLogP of -4.90, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride is sourced from PubChem (CID 173070633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).