[(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

C27H35N4O4+ — CID 87457101

IUPAC[(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESNC(=O)C(c1ccncn1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)C1CCCCC1)C2
InChIInChI=1S/C27H34N4O4/c28-25(32)24(22-11-14-29-18-30-22)31-15-12-19(13-16-31)23(17-31)35-26(33)27(34,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1,3-4,7-8,11,14,18-19,21,23-24,34H,2,5-6,9-10,12-13,15-17H2,(H-,28,32)/p+1/t19?,23-,24?,27?,31?/m0/s1
InChIKeyZGDNDRPUXGJKNY-XZSVHYCXSA-O
MW479.60 g/mol
LogP2.62
Rot. Bonds7

About [(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

[(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 87457101) has the molecular formula C27H35N4O4+ and a molecular weight of 479.60 g/mol. Its IUPAC name is [(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID87457101
Molecular FormulaC27H35N4O4+
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name[(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESNC(=O)C(c1ccncn1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)C1CCCCC1)C2
InChIInChI=1S/C27H34N4O4/c28-25(32)24(22-11-14-29-18-30-22)31-15-12-19(13-16-31)23(17-31)35-26(33)27(34,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1,3-4,7-8,11,14,18-19,21,23-24,34H,2,5-6,9-10,12-13,15-17H2,(H-,28,32)/p+1/t19?,23-,24?,27?,31?/m0/s1
InChIKeyZGDNDRPUXGJKNY-XZSVHYCXSA-O
XLogP2.62
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 87457101) is [(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is NC(=O)C(c1ccncn1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)C1CCCCC1)C2.
What is the InChIKey of [(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is ZGDNDRPUXGJKNY-XZSVHYCXSA-O. The full InChI is InChI=1S/C27H34N4O4/c28-25(32)24(22-11-14-29-18-30-22)31-15-12-19(13-16-31)23(17-31)35-26(33)27(34,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1,3-4,7-8,11,14,18-19,21,23-24,34H,2,5-6,9-10,12-13,15-17H2,(H-,28,32)/p+1/t19?,23-,24?,27?,31?/m0/s1.
What are the key properties of [(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 479.60 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 87457101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).