[[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate

C3H12N5O4P — CID 173077552

IUPAC[[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate
SMILESNCCNN=C(N)NOP(=O)(O)O
InChIInChI=1S/C3H12N5O4P/c4-1-2-6-7-3(5)8-12-13(9,10)11/h6H,1-2,4H2,(H3,5,7,8)(H2,9,10,11)
InChIKeyGHKFSEITIWHPEZ-UHFFFAOYSA-N
MW213.13 g/mol
LogP-2.62
Rot. Bonds5

About [[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate

[[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate (PubChem CID 173077552) has the molecular formula C3H12N5O4P and a molecular weight of 213.13 g/mol. Its IUPAC name is [[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate.

Molecular Properties

Compound Name[[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate
PubChem CID173077552
Molecular FormulaC3H12N5O4P
Molecular Weight213.13 g/mol
Exact Mass213.06
IUPAC Name[[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate
SMILESNCCNN=C(N)NOP(=O)(O)O
InChIInChI=1S/C3H12N5O4P/c4-1-2-6-7-3(5)8-12-13(9,10)11/h6H,1-2,4H2,(H3,5,7,8)(H2,9,10,11)
InChIKeyGHKFSEITIWHPEZ-UHFFFAOYSA-N
XLogP-2.62
TPSA155.22 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500213.13
LogP ≤ 5-2.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate?
The IUPAC name of [[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate (CID 173077552) is [[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate.
What is the SMILES notation for [[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate?
The canonical SMILES for [[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate is NCCNN=C(N)NOP(=O)(O)O.
What is the InChIKey of [[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate?
The InChIKey is GHKFSEITIWHPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H12N5O4P/c4-1-2-6-7-3(5)8-12-13(9,10)11/h6H,1-2,4H2,(H3,5,7,8)(H2,9,10,11).
What are the key properties of [[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate?
[[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate has a molecular weight of 213.13 g/mol, XLogP of -2.62, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[N'-(2-aminoethylamino)carbamimidoyl]amino] dihydrogen phosphate is sourced from PubChem (CID 173077552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).