[(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid

C8H15N2O5P — CID 23643429

IUPAC[(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid
SMILESCC(=O)N[C@H]1[C@H](O)C=C(P(=O)(O)O)C[C@@H]1N
InChIInChI=1S/C8H15N2O5P/c1-4(11)10-8-6(9)2-5(3-7(8)12)16(13,14)15/h3,6-8,12H,2,9H2,1H3,(H,10,11)(H2,13,14,15)/t6-,7+,8+/m0/s1
InChIKeyWWXFTRQLPBVTRX-XLPZGREQSA-N
MW250.19 g/mol
LogP-1.36
Rot. Bonds2

About [(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid

[(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid (PubChem CID 23643429) has the molecular formula C8H15N2O5P and a molecular weight of 250.19 g/mol. Its IUPAC name is [(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid.

Molecular Properties

Compound Name[(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid
PubChem CID23643429
Molecular FormulaC8H15N2O5P
Molecular Weight250.19 g/mol
Exact Mass250.07
IUPAC Name[(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid
SMILESCC(=O)N[C@H]1[C@H](O)C=C(P(=O)(O)O)C[C@@H]1N
InChIInChI=1S/C8H15N2O5P/c1-4(11)10-8-6(9)2-5(3-7(8)12)16(13,14)15/h3,6-8,12H,2,9H2,1H3,(H,10,11)(H2,13,14,15)/t6-,7+,8+/m0/s1
InChIKeyWWXFTRQLPBVTRX-XLPZGREQSA-N
XLogP-1.36
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid?
The IUPAC name of [(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid (CID 23643429) is [(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid.
What is the SMILES notation for [(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid?
The canonical SMILES for [(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid is CC(=O)N[C@H]1[C@H](O)C=C(P(=O)(O)O)C[C@@H]1N.
What is the InChIKey of [(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid?
The InChIKey is WWXFTRQLPBVTRX-XLPZGREQSA-N. The full InChI is InChI=1S/C8H15N2O5P/c1-4(11)10-8-6(9)2-5(3-7(8)12)16(13,14)15/h3,6-8,12H,2,9H2,1H3,(H,10,11)(H2,13,14,15)/t6-,7+,8+/m0/s1.
What are the key properties of [(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid?
[(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid has a molecular weight of 250.19 g/mol, XLogP of -1.36, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexen-1-yl]phosphonic acid is sourced from PubChem (CID 23643429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).