[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate

C17H24N4O6 — CID 90680059

IUPAC[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)C3CC4CCN3CC4)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C17H24N4O6/c18-12-3-6-21(17(25)19-12)15-14(23)13(22)11(27-15)8-26-16(24)10-7-9-1-4-20(10)5-2-9/h3,6,9-11,13-15,22-23H,1-2,4-5,7-8H2,(H2,18,19,25)/t10?,11-,13-,14+,15-/m1/s1
InChIKeyCMEZWUVVLNESGM-OXAFLSSNSA-N
MW380.40 g/mol
LogP-1.53
Rot. Bonds4

About [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 90680059) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID90680059
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)C3CC4CCN3CC4)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C17H24N4O6/c18-12-3-6-21(17(25)19-12)15-14(23)13(22)11(27-15)8-26-16(24)10-7-9-1-4-20(10)5-2-9/h3,6,9-11,13-15,22-23H,1-2,4-5,7-8H2,(H2,18,19,25)/t10?,11-,13-,14+,15-/m1/s1
InChIKeyCMEZWUVVLNESGM-OXAFLSSNSA-N
XLogP-1.53
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyrrolidine-2-carboxylate
CID 51000843
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 23276193
[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 124526324
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54100591
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate
CID 23276777
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-chlorobenzoate
CID 22792059
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 22885886
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-trihydroxyphosphanium
CID 176805301
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-aminobutanoate
CID 59612645

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate (CID 90680059) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate is Nc1ccn([C@@H]2O[C@H](COC(=O)C3CC4CCN3CC4)[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is CMEZWUVVLNESGM-OXAFLSSNSA-N. The full InChI is InChI=1S/C17H24N4O6/c18-12-3-6-21(17(25)19-12)15-14(23)13(22)11(27-15)8-26-16(24)10-7-9-1-4-20(10)5-2-9/h3,6,9-11,13-15,22-23H,1-2,4-5,7-8H2,(H2,18,19,25)/t10?,11-,13-,14+,15-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate?
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 380.40 g/mol, XLogP of -1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 90680059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).