[2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate

C5H12NO5P — CID 121321605

IUPAC[2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate
SMILESC=CC(N)(CO)COP(=O)(O)O
InChIInChI=1S/C5H12NO5P/c1-2-5(6,3-7)4-11-12(8,9)10/h2,7H,1,3-4,6H2,(H2,8,9,10)
InChIKeyIAWMQUAHXNHDFM-UHFFFAOYSA-N
MW197.13 g/mol
LogP-1.03
Rot. Bonds5

About [2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate

[2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate (PubChem CID 121321605) has the molecular formula C5H12NO5P and a molecular weight of 197.13 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate
PubChem CID121321605
Molecular FormulaC5H12NO5P
Molecular Weight197.13 g/mol
Exact Mass197.05
IUPAC Name[2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate
SMILESC=CC(N)(CO)COP(=O)(O)O
InChIInChI=1S/C5H12NO5P/c1-2-5(6,3-7)4-11-12(8,9)10/h2,7H,1,3-4,6H2,(H2,8,9,10)
InChIKeyIAWMQUAHXNHDFM-UHFFFAOYSA-N
XLogP-1.03
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethylbut-3-enyl dihydrogen phosphate
CID 141443174
2-amino-2-methyl-3-phosphonooxypropanoic acid
CID 3964633
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
2-phosphonooxyethane-1,1,1-tricarboxylic acid
CID 87407138
2-amino-2-(hydroxymethyl)propane-1,3-diol;hydroxymethyl dihydrogen phosphate;methanamine
CID 88828638
(2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate
CID 90769020
2-[[1-hydroxy-2-(hydroxymethyl)-3-phosphonooxypropan-2-yl]amino]acetic acid
CID 54524279
methane;prop-2-enyl dihydrogen phosphate
CID 87755414
2,2,2-trichloroethyl dihydrogen phosphate
CID 5563
ethene;2-hydroxyethyl dihydrogen phosphate
CID 173023199
2,2-bis(hydroxymethyl)pentyl dihydrogen phosphate
CID 87966631
carbonochloridic acid;prop-2-enyl dihydrogen phosphate
CID 174647685

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate (CID 121321605) is [2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate is C=CC(N)(CO)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate?
The InChIKey is IAWMQUAHXNHDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NO5P/c1-2-5(6,3-7)4-11-12(8,9)10/h2,7H,1,3-4,6H2,(H2,8,9,10).
What are the key properties of [2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate has a molecular weight of 197.13 g/mol, XLogP of -1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)but-3-enyl] dihydrogen phosphate is sourced from PubChem (CID 121321605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).