[(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate

C8H11NO9P2-4 — CID 23419762

IUPAC[(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate
SMILESCC(=O)N[C@H]1[C@H](O)C=C(P(=O)([O-])[O-])C[C@@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C8H15NO9P2/c1-4(10)9-8-6(11)2-5(19(12,13)14)3-7(8)18-20(15,16)17/h2,6-8,11H,3H2,1H3,(H,9,10)(H2,12,13,14)(H2,15,16,17)/p-4/t6-,7+,8+/m1/s1
InChIKeyRNEIQEONNNWQJG-CSMHCCOUSA-J
MW327.12 g/mol
LogP-3.73
Rot. Bonds4

About [(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate

[(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate (PubChem CID 23419762) has the molecular formula C8H11NO9P2-4 and a molecular weight of 327.12 g/mol. Its IUPAC name is [(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate.

Molecular Properties

Compound Name[(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate
PubChem CID23419762
Molecular FormulaC8H11NO9P2-4
Molecular Weight327.12 g/mol
Exact Mass326.99
IUPAC Name[(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate
SMILESCC(=O)N[C@H]1[C@H](O)C=C(P(=O)([O-])[O-])C[C@@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C8H15NO9P2/c1-4(10)9-8-6(11)2-5(19(12,13)14)3-7(8)18-20(15,16)17/h2,6-8,11H,3H2,1H3,(H,9,10)(H2,12,13,14)(H2,15,16,17)/p-4/t6-,7+,8+/m1/s1
InChIKeyRNEIQEONNNWQJG-CSMHCCOUSA-J
XLogP-3.73
TPSA184.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.12
LogP ≤ 5-3.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate?
The IUPAC name of [(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate (CID 23419762) is [(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate.
What is the SMILES notation for [(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate?
The canonical SMILES for [(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate is CC(=O)N[C@H]1[C@H](O)C=C(P(=O)([O-])[O-])C[C@@H]1OP(=O)([O-])[O-].
What is the InChIKey of [(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate?
The InChIKey is RNEIQEONNNWQJG-CSMHCCOUSA-J. The full InChI is InChI=1S/C8H15NO9P2/c1-4(10)9-8-6(11)2-5(19(12,13)14)3-7(8)18-20(15,16)17/h2,6-8,11H,3H2,1H3,(H,9,10)(H2,12,13,14)(H2,15,16,17)/p-4/t6-,7+,8+/m1/s1.
What are the key properties of [(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate?
[(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate has a molecular weight of 327.12 g/mol, XLogP of -3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-6-acetamido-5-hydroxy-3-phosphonatocyclohex-3-en-1-yl] phosphate is sourced from PubChem (CID 23419762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).