[(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate

C5H13NO7P2 — CID 175247642

IUPAC[(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\CN)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H13NO7P2/c1-5(2-3-6)4-12-15(10,11)13-14(7,8)9/h2H,3-4,6H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
InChIKeyXDXBACLZGTVNGS-GORDUTHDSA-N
MW261.11 g/mol
LogP0.12
Rot. Bonds6

About [(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate

[(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate (PubChem CID 175247642) has the molecular formula C5H13NO7P2 and a molecular weight of 261.11 g/mol. Its IUPAC name is [(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate
PubChem CID175247642
Molecular FormulaC5H13NO7P2
Molecular Weight261.11 g/mol
Exact Mass261.02
IUPAC Name[(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\CN)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H13NO7P2/c1-5(2-3-6)4-12-15(10,11)13-14(7,8)9/h2H,3-4,6H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
InChIKeyXDXBACLZGTVNGS-GORDUTHDSA-N
XLogP0.12
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 46203910
sodium [(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 46203911
[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate
CID 70680577
3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 87590425
3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate
CID 146257613
3-methylhex-2-enyl phosphono hydrogen phosphate
CID 54044887
[(2E,6E)-10-amino-3,7-dimethyldeca-2,6-dienyl] phosphono hydrogen phosphate
CID 167165873
(3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate
CID 71361642
[(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate
CID 102509629
[(2E,6Z,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
CID 11320104
[(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate
CID 15765318
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714

Frequently Asked Questions

What is the IUPAC name of [(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate (CID 175247642) is [(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate is C/C(=C\CN)COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate?
The InChIKey is XDXBACLZGTVNGS-GORDUTHDSA-N. The full InChI is InChI=1S/C5H13NO7P2/c1-5(2-3-6)4-12-15(10,11)13-14(7,8)9/h2H,3-4,6H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+.
What are the key properties of [(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate?
[(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate has a molecular weight of 261.11 g/mol, XLogP of 0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 175247642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).