disodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate

C4H10N3Na2O4P — CID 45382237

IUPACdisodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate
SMILES[H]/N=C(\N)N(C)CCOP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H12N3O4P.2Na/c1-7(4(5)6)2-3-11-12(8,9)10;;/h2-3H2,1H3,(H3,5,6)(H2,8,9,10);;/q;2*+1/p-2
InChIKeySJDIYXXTYDHARQ-UHFFFAOYSA-L
MW241.09 g/mol
LogP-8.34
Rot. Bonds4

About disodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate

disodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate (PubChem CID 45382237) has the molecular formula C4H10N3Na2O4P and a molecular weight of 241.09 g/mol. Its IUPAC name is disodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate.

Molecular Properties

Compound Namedisodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate
PubChem CID45382237
Molecular FormulaC4H10N3Na2O4P
Molecular Weight241.09 g/mol
Exact Mass241.02
IUPAC Namedisodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate
SMILES[H]/N=C(\N)N(C)CCOP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H12N3O4P.2Na/c1-7(4(5)6)2-3-11-12(8,9)10;;/h2-3H2,1H3,(H3,5,6)(H2,8,9,10);;/q;2*+1/p-2
InChIKeySJDIYXXTYDHARQ-UHFFFAOYSA-L
XLogP-8.34
TPSA125.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 5-8.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of disodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate?
The IUPAC name of disodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate (CID 45382237) is disodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate.
What is the SMILES notation for disodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate?
The canonical SMILES for disodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate is [H]/N=C(\N)N(C)CCOP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate?
The InChIKey is SJDIYXXTYDHARQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H12N3O4P.2Na/c1-7(4(5)6)2-3-11-12(8,9)10;;/h2-3H2,1H3,(H3,5,6)(H2,8,9,10);;/q;2*+1/p-2.
What are the key properties of disodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate?
disodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate has a molecular weight of 241.09 g/mol, XLogP of -8.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[carbamimidoyl(methyl)amino]ethyl phosphate is sourced from PubChem (CID 45382237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).