disodium;cyanomethyl phosphate;hydron

C6H10N3Na2O12P3 — CID 173024399

IUPACdisodium;cyanomethyl phosphate;hydron
SMILESN#CCOP(=O)([O-])[O-].N#CCOP(=O)([O-])[O-].N#CCOP(=O)([O-])[O-].[H+].[H+].[H+].[H+].[Na+].[Na+]
InChIInChI=1S/3C2H4NO4P.2Na/c3*3-1-2-7-8(4,5)6;;/h3*2H2,(H2,4,5,6);;/q;;;2*+1/p-2
InChIKeyPZDKNGUHLNUMMA-UHFFFAOYSA-L
MW455.06 g/mol
LogP-10.48
Rot. Bonds6

About disodium;cyanomethyl phosphate;hydron

disodium;cyanomethyl phosphate;hydron (PubChem CID 173024399) has the molecular formula C6H10N3Na2O12P3 and a molecular weight of 455.06 g/mol. Its IUPAC name is disodium;cyanomethyl phosphate;hydron.

Molecular Properties

Compound Namedisodium;cyanomethyl phosphate;hydron
PubChem CID173024399
Molecular FormulaC6H10N3Na2O12P3
Molecular Weight455.06 g/mol
Exact Mass454.93
IUPAC Namedisodium;cyanomethyl phosphate;hydron
SMILESN#CCOP(=O)([O-])[O-].N#CCOP(=O)([O-])[O-].N#CCOP(=O)([O-])[O-].[H+].[H+].[H+].[H+].[Na+].[Na+]
InChIInChI=1S/3C2H4NO4P.2Na/c3*3-1-2-7-8(4,5)6;;/h3*2H2,(H2,4,5,6);;/q;;;2*+1/p-2
InChIKeyPZDKNGUHLNUMMA-UHFFFAOYSA-L
XLogP-10.48
TPSA288.63 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.06
LogP ≤ 5-10.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2-[amino(cyanomethoxy)phosphoryl]oxyacetonitrile
CID 91162752
2-diethylphosphoryloxyacetonitrile
CID 175001568
2-phosphonatooxyethyl phosphate
CID 22721325
sodium;acetonitrile;hydron;phosphate
CID 173290031
sodium 2-cyanoethyl(ethoxy)phosphinate
CID 110190928
tetrasodium ethyl phosphate
CID 141178132
disodium;fluoromethyl phosphate
CID 59669328
disodium;ethyl phosphate
CID 11970393
2-[butoxy(methyl)phosphoryl]oxyacetonitrile
CID 71443697
potassium cyanomethyl(ethoxy)phosphinate
CID 134863718
barium(2+);ethyl phosphate
CID 12691393
bis(2-phosphonatoacetonitrile);bis(zirconium(2+))
CID 23454985

Frequently Asked Questions

What is the IUPAC name of disodium;cyanomethyl phosphate;hydron?
The IUPAC name of disodium;cyanomethyl phosphate;hydron (CID 173024399) is disodium;cyanomethyl phosphate;hydron.
What is the SMILES notation for disodium;cyanomethyl phosphate;hydron?
The canonical SMILES for disodium;cyanomethyl phosphate;hydron is N#CCOP(=O)([O-])[O-].N#CCOP(=O)([O-])[O-].N#CCOP(=O)([O-])[O-].[H+].[H+].[H+].[H+].[Na+].[Na+].
What is the InChIKey of disodium;cyanomethyl phosphate;hydron?
The InChIKey is PZDKNGUHLNUMMA-UHFFFAOYSA-L. The full InChI is InChI=1S/3C2H4NO4P.2Na/c3*3-1-2-7-8(4,5)6;;/h3*2H2,(H2,4,5,6);;/q;;;2*+1/p-2.
What are the key properties of disodium;cyanomethyl phosphate;hydron?
disodium;cyanomethyl phosphate;hydron has a molecular weight of 455.06 g/mol, XLogP of -10.48, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;cyanomethyl phosphate;hydron is sourced from PubChem (CID 173024399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).