[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate

C25H33N4O5+ — CID 87456901

IUPAC[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate
SMILESNC(=O)C(c1cncnc1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccoc1)C1CCCCC1)C2
InChIInChI=1S/C25H32N4O5/c26-23(30)22(18-12-27-16-28-13-18)29-9-6-17(7-10-29)21(14-29)34-24(31)25(32,20-8-11-33-15-20)19-4-2-1-3-5-19/h8,11-13,15-17,19,21-22,32H,1-7,9-10,14H2,(H-,26,30)/p+1/t17?,21-,22?,25?,29?/m0/s1
InChIKeyMGGMSMXAUQZAHY-VCLDRLSFSA-O
MW469.56 g/mol
LogP2.22
Rot. Bonds7

About [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate

[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate (PubChem CID 87456901) has the molecular formula C25H33N4O5+ and a molecular weight of 469.56 g/mol. Its IUPAC name is [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate.

Molecular Properties

Compound Name[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate
PubChem CID87456901
Molecular FormulaC25H33N4O5+
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate
SMILESNC(=O)C(c1cncnc1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccoc1)C1CCCCC1)C2
InChIInChI=1S/C25H32N4O5/c26-23(30)22(18-12-27-16-28-13-18)29-9-6-17(7-10-29)21(14-29)34-24(31)25(32,20-8-11-33-15-20)19-4-2-1-3-5-19/h8,11-13,15-17,19,21-22,32H,1-7,9-10,14H2,(H-,26,30)/p+1/t17?,21-,22?,25?,29?/m0/s1
InChIKeyMGGMSMXAUQZAHY-VCLDRLSFSA-O
XLogP2.22
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate?
The IUPAC name of [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate (CID 87456901) is [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate.
What is the SMILES notation for [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate?
The canonical SMILES for [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate is NC(=O)C(c1cncnc1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccoc1)C1CCCCC1)C2.
What is the InChIKey of [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate?
The InChIKey is MGGMSMXAUQZAHY-VCLDRLSFSA-O. The full InChI is InChI=1S/C25H32N4O5/c26-23(30)22(18-12-27-16-28-13-18)29-9-6-17(7-10-29)21(14-29)34-24(31)25(32,20-8-11-33-15-20)19-4-2-1-3-5-19/h8,11-13,15-17,19,21-22,32H,1-7,9-10,14H2,(H-,26,30)/p+1/t17?,21-,22?,25?,29?/m0/s1.
What are the key properties of [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate?
[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate has a molecular weight of 469.56 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate is sourced from PubChem (CID 87456901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).