tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate

C7H14N2Na4O14P4 — CID 140752657

IUPACtetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate
SMILESO=P([O-])(O)C(O)(CN1C=CN(CC(O)(P(=O)([O-])O)P(=O)([O-])O)C1)P(=O)([O-])O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H18N2O14P4.4Na/c10-6(24(12,13)14,25(15,16)17)3-8-1-2-9(5-8)4-7(11,26(18,19)20)27(21,22)23;;;;/h1-2,10-11H,3-5H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4
InChIKeyIVVPHIDTOMSHRK-UHFFFAOYSA-J
MW566.05 g/mol
LogP-17.48
Rot. Bonds8

About tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate

tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate (PubChem CID 140752657) has the molecular formula C7H14N2Na4O14P4 and a molecular weight of 566.05 g/mol. Its IUPAC name is tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate.

Molecular Properties

Compound Nametetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate
PubChem CID140752657
Molecular FormulaC7H14N2Na4O14P4
Molecular Weight566.05 g/mol
Exact Mass565.90
IUPAC Nametetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate
SMILESO=P([O-])(O)C(O)(CN1C=CN(CC(O)(P(=O)([O-])O)P(=O)([O-])O)C1)P(=O)([O-])O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H18N2O14P4.4Na/c10-6(24(12,13)14,25(15,16)17)3-8-1-2-9(5-8)4-7(11,26(18,19)20)27(21,22)23;;;;/h1-2,10-11H,3-5H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4
InChIKeyIVVPHIDTOMSHRK-UHFFFAOYSA-J
XLogP-17.48
TPSA288.38 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.05
LogP ≤ 5-17.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate?
The IUPAC name of tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate (CID 140752657) is tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate.
What is the SMILES notation for tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate?
The canonical SMILES for tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate is O=P([O-])(O)C(O)(CN1C=CN(CC(O)(P(=O)([O-])O)P(=O)([O-])O)C1)P(=O)([O-])O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate?
The InChIKey is IVVPHIDTOMSHRK-UHFFFAOYSA-J. The full InChI is InChI=1S/C7H18N2O14P4.4Na/c10-6(24(12,13)14,25(15,16)17)3-8-1-2-9(5-8)4-7(11,26(18,19)20)27(21,22)23;;;;/h1-2,10-11H,3-5H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate?
tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate has a molecular weight of 566.05 g/mol, XLogP of -17.48, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate is sourced from PubChem (CID 140752657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).