[(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate

C10H16NO6P — CID 58526305

IUPAC[(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate
SMILESCC1=C(OP(=O)(O)O)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C10H16NO6P/c1-4-8-7(6(3)12)10(13)11(8)5(2)9(4)17-18(14,15)16/h4,6-8,12H,1-3H3,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
InChIKeyPMSQPMAZZPCCTJ-XVFCMESISA-N
MW277.21 g/mol
LogP0.18
Rot. Bonds3

About [(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate

[(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate (PubChem CID 58526305) has the molecular formula C10H16NO6P and a molecular weight of 277.21 g/mol. Its IUPAC name is [(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate
PubChem CID58526305
Molecular FormulaC10H16NO6P
Molecular Weight277.21 g/mol
Exact Mass277.07
IUPAC Name[(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate
SMILESCC1=C(OP(=O)(O)O)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C10H16NO6P/c1-4-8-7(6(3)12)10(13)11(8)5(2)9(4)17-18(14,15)16/h4,6-8,12H,1-3H3,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
InChIKeyPMSQPMAZZPCCTJ-XVFCMESISA-N
XLogP0.18
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phosphanyl (4R)-3-bis(phosphanyloxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 130270813
methyl (4R)-6-(1-hydroxyethyl)-3-methoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59969693
(4R,5R,6S)-3-diethoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 23635709
(4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842690
(4R,5S,6S)-3-diphenoxyphosphoryl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844183
(4R,5S,6S)-3-(1,3-diaminopropan-2-yloxy)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 139637339
prop-2-enyl 3-diphenylphosphoryloxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139711521
(4S,6S)-3-[(1S)-1-acetyloxy-2-methylpropyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 101005056
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
methyl (5R)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154479755
methyl (4R)-6-(1-hydroxyethyl)-3-[5-(1-hydroxyethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59936383
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate?
The IUPAC name of [(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate (CID 58526305) is [(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate?
The canonical SMILES for [(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate is CC1=C(OP(=O)(O)O)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of [(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate?
The InChIKey is PMSQPMAZZPCCTJ-XVFCMESISA-N. The full InChI is InChI=1S/C10H16NO6P/c1-4-8-7(6(3)12)10(13)11(8)5(2)9(4)17-18(14,15)16/h4,6-8,12H,1-3H3,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1.
What are the key properties of [(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate?
[(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate has a molecular weight of 277.21 g/mol, XLogP of 0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl] dihydrogen phosphate is sourced from PubChem (CID 58526305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).