disodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate

C4H8N3Na2O5P — CID 85044823

IUPACdisodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCN(CC(=O)[O-])C(N)=NP(=O)([O-])O.[Na+].[Na+]
InChIInChI=1S/C4H10N3O5P.2Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;/q;2*+1/p-2
InChIKeyRNTXMYSPASRLFT-UHFFFAOYSA-L
MW255.08 g/mol
LogP-9.55
Rot. Bonds3

About disodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate

disodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate (PubChem CID 85044823) has the molecular formula C4H8N3Na2O5P and a molecular weight of 255.08 g/mol. Its IUPAC name is disodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namedisodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate
PubChem CID85044823
Molecular FormulaC4H8N3Na2O5P
Molecular Weight255.08 g/mol
Exact Mass255.00
IUPAC Namedisodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCN(CC(=O)[O-])C(N)=NP(=O)([O-])O.[Na+].[Na+]
InChIInChI=1S/C4H10N3O5P.2Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;/q;2*+1/p-2
InChIKeyRNTXMYSPASRLFT-UHFFFAOYSA-L
XLogP-9.55
TPSA142.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 5-9.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of disodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate (CID 85044823) is disodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for disodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for disodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate is CN(CC(=O)[O-])C(N)=NP(=O)([O-])O.[Na+].[Na+].
What is the InChIKey of disodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate?
The InChIKey is RNTXMYSPASRLFT-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H10N3O5P.2Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate?
disodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate has a molecular weight of 255.08 g/mol, XLogP of -9.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[N'-[hydroxy(oxido)phosphoryl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 85044823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).