3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate

C5H14N2O9P2 — CID 25133845

IUPAC3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate
SMILESNN(CCCOP(=O)(O)O)C(=O)COP(=O)(O)O
InChIInChI=1S/C5H14N2O9P2/c6-7(2-1-3-15-17(9,10)11)5(8)4-16-18(12,13)14/h1-4,6H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyQIFCOLNEFPBNPU-UHFFFAOYSA-N
MW308.12 g/mol
LogP-1.70
Rot. Bonds8

About 3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate

3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate (PubChem CID 25133845) has the molecular formula C5H14N2O9P2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate
PubChem CID25133845
Molecular FormulaC5H14N2O9P2
Molecular Weight308.12 g/mol
Exact Mass308.02
IUPAC Name3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate
SMILESNN(CCCOP(=O)(O)O)C(=O)COP(=O)(O)O
InChIInChI=1S/C5H14N2O9P2/c6-7(2-1-3-15-17(9,10)11)5(8)4-16-18(12,13)14/h1-4,6H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyQIFCOLNEFPBNPU-UHFFFAOYSA-N
XLogP-1.70
TPSA179.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate
CID 58601805
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
azane;butyl dihydrogen phosphate
CID 173333807
azane;3-bromopropyl dihydrogen phosphate
CID 174914658
[2-(diethylamino)-2-oxoethyl] dihydrogen phosphate
CID 21278716
15-aminopentadecyl dihydrogen phosphate
CID 87683192
30-aminotriacontyl dihydrogen phosphate
CID 87681380
38-aminooctatriacontyl dihydrogen phosphate
CID 87686318
25-aminopentacosyl dihydrogen phosphate
CID 87681280
azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960
CID 170844828
CID 170844828

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate?
The IUPAC name of 3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate (CID 25133845) is 3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate.
What is the SMILES notation for 3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate?
The canonical SMILES for 3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate is NN(CCCOP(=O)(O)O)C(=O)COP(=O)(O)O.
What is the InChIKey of 3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate?
The InChIKey is QIFCOLNEFPBNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O9P2/c6-7(2-1-3-15-17(9,10)11)5(8)4-16-18(12,13)14/h1-4,6H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of 3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate?
3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate has a molecular weight of 308.12 g/mol, XLogP of -1.70, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate is sourced from PubChem (CID 25133845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).