trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate

C8H18N6Na3O8P — CID 175308633

IUPACtrisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate
SMILESO=P([O-])([O-])[O-].[H]/N=C(\N)N(C)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/2C4H9N3O2.3Na.H3O4P/c2*1-7(4(5)6)2-3(8)9;;;;1-5(2,3)4/h2*2H2,1H3,(H3,5,6)(H,8,9);;;;(H3,1,2,3,4)/q;;3*+1;/p-3
InChIKeyPMGFYRPSXQZKCI-UHFFFAOYSA-K
MW426.21 g/mol
LogP-14.02
Rot. Bonds4

About trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate

trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate (PubChem CID 175308633) has the molecular formula C8H18N6Na3O8P and a molecular weight of 426.21 g/mol. Its IUPAC name is trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate.

Molecular Properties

Compound Nametrisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate
PubChem CID175308633
Molecular FormulaC8H18N6Na3O8P
Molecular Weight426.21 g/mol
Exact Mass426.06
IUPAC Nametrisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate
SMILESO=P([O-])([O-])[O-].[H]/N=C(\N)N(C)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/2C4H9N3O2.3Na.H3O4P/c2*1-7(4(5)6)2-3(8)9;;;;1-5(2,3)4/h2*2H2,1H3,(H3,5,6)(H,8,9);;;;(H3,1,2,3,4)/q;;3*+1;/p-3
InChIKeyPMGFYRPSXQZKCI-UHFFFAOYSA-K
XLogP-14.02
TPSA267.07 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.21
LogP ≤ 5-14.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

disodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);hydrogen phosphate
CID 175418807
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
potassium;2-[carbamimidoyl(methyl)amino]acetic acid;hydride
CID 173111942
sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate
CID 23721155
2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid
CID 139530070
2-[carbamimidoyl(methyl)amino]acetic acid;formic acid
CID 10285829
2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxybutanedioic acid
CID 10355479
2-aminobutanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid
CID 10286051
2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid
CID 174395686
2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxybutanedioate
CID 171391165
(2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid
CID 87803382

Frequently Asked Questions

What is the IUPAC name of trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate?
The IUPAC name of trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate (CID 175308633) is trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate.
What is the SMILES notation for trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate?
The canonical SMILES for trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate is O=P([O-])([O-])[O-].[H]/N=C(\N)N(C)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate?
The InChIKey is PMGFYRPSXQZKCI-UHFFFAOYSA-K. The full InChI is InChI=1S/2C4H9N3O2.3Na.H3O4P/c2*1-7(4(5)6)2-3(8)9;;;;1-5(2,3)4/h2*2H2,1H3,(H3,5,6)(H,8,9);;;;(H3,1,2,3,4)/q;;3*+1;/p-3.
What are the key properties of trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate?
trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate has a molecular weight of 426.21 g/mol, XLogP of -14.02, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate is sourced from PubChem (CID 175308633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).