disodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate

C3H4Na2O9P2 — CID 175039118

IUPACdisodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate
SMILESO=C(O)CC1OP(=O)(OP(=O)([O-])[O-])O1.[Na+].[Na+]
InChIInChI=1S/C3H6O9P2.2Na/c4-2(5)1-3-10-14(9,11-3)12-13(6,7)8;;/h3H,1H2,(H,4,5)(H2,6,7,8);;/q;2*+1/p-2
InChIKeyWCPAHYWTRVUPOX-UHFFFAOYSA-L
MW291.98 g/mol
LogP-7.20
Rot. Bonds4

About disodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate

disodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate (PubChem CID 175039118) has the molecular formula C3H4Na2O9P2 and a molecular weight of 291.98 g/mol. Its IUPAC name is disodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate.

Molecular Properties

Compound Namedisodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate
PubChem CID175039118
Molecular FormulaC3H4Na2O9P2
Molecular Weight291.98 g/mol
Exact Mass291.91
IUPAC Namedisodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate
SMILESO=C(O)CC1OP(=O)(OP(=O)([O-])[O-])O1.[Na+].[Na+]
InChIInChI=1S/C3H6O9P2.2Na/c4-2(5)1-3-10-14(9,11-3)12-13(6,7)8;;/h3H,1H2,(H,4,5)(H2,6,7,8);;/q;2*+1/p-2
InChIKeyWCPAHYWTRVUPOX-UHFFFAOYSA-L
XLogP-7.20
TPSA145.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.98
LogP ≤ 5-7.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium carboxymethyl(ethoxy)phosphinate
CID 158502512
2-(1,3-dioxan-2-yl)acetic acid
CID 55299929
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CID 175564930
disodium bis(carboxy(prop-2-enoxy)phosphinate)
CID 173451662
sodium [(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxo-1,2λ5-oxaphospholan-2-yl]methyl-hydroxyphosphinate
CID 59585307
triazanium;carbamoyl phosphate;hydrogen carbonate
CID 160887362
disodium;butanedioic acid;hydrogen phosphate;phosphoric acid
CID 160584781
trisodium;hydrogen peroxide;phosphate
CID 161125728
potassium;2-(1,3-dioxan-2-yl)acetic acid;hydride
CID 173013714
trisodium;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphate
CID 22561562
2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid
CID 13046627
3,3-bis(dimethylphosphoryl)propanoic acid
CID 155820609

Frequently Asked Questions

What is the IUPAC name of disodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate?
The IUPAC name of disodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate (CID 175039118) is disodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate.
What is the SMILES notation for disodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate?
The canonical SMILES for disodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate is O=C(O)CC1OP(=O)(OP(=O)([O-])[O-])O1.[Na+].[Na+].
What is the InChIKey of disodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate?
The InChIKey is WCPAHYWTRVUPOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6O9P2.2Na/c4-2(5)1-3-10-14(9,11-3)12-13(6,7)8;;/h3H,1H2,(H,4,5)(H2,6,7,8);;/q;2*+1/p-2.
What are the key properties of disodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate?
disodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate has a molecular weight of 291.98 g/mol, XLogP of -7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[4-(carboxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] phosphate is sourced from PubChem (CID 175039118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).