[(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate

C20H33N4O7P — CID 153497691

IUPAC[(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate
SMILESCc1cn([C@@H]2O[C@@]3(CC(C)(C)C)C(=O)N(C)C2[C@H]3OP(=O)(O)OC(C)(C)C)c(=O)nc1N
InChIInChI=1S/C20H33N4O7P/c1-11-9-24(17(26)22-14(11)21)15-12-13(30-32(27,28)31-19(5,6)7)20(29-15,10-18(2,3)4)16(25)23(12)8/h9,12-13,15H,10H2,1-8H3,(H,27,28)(H2,21,22,26)/t12?,13-,15-,20-/m1/s1
InChIKeyHUPSRFRNEFLYEA-NOGYKQTRSA-N
MW472.48 g/mol
LogP1.98
Rot. Bonds5

About [(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate

[(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate (PubChem CID 153497691) has the molecular formula C20H33N4O7P and a molecular weight of 472.48 g/mol. Its IUPAC name is [(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate.

Molecular Properties

Compound Name[(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate
PubChem CID153497691
Molecular FormulaC20H33N4O7P
Molecular Weight472.48 g/mol
Exact Mass472.21
IUPAC Name[(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate
SMILESCc1cn([C@@H]2O[C@@]3(CC(C)(C)C)C(=O)N(C)C2[C@H]3OP(=O)(O)OC(C)(C)C)c(=O)nc1N
InChIInChI=1S/C20H33N4O7P/c1-11-9-24(17(26)22-14(11)21)15-12-13(30-32(27,28)31-19(5,6)7)20(29-15,10-18(2,3)4)16(25)23(12)8/h9,12-13,15H,10H2,1-8H3,(H,27,28)(H2,21,22,26)/t12?,13-,15-,20-/m1/s1
InChIKeyHUPSRFRNEFLYEA-NOGYKQTRSA-N
XLogP1.98
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate
CID 174024973
4-amino-1-[(5S,7R)-5-(2,2-dimethylpropyl)-8-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one
CID 162049806
4-amino-1-[(1R,5S,7R,8S)-5-(2,2-dimethylpropyl)-8-[(2-methylpropan-2-yl)oxy]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one
CID 161465603
[(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate
CID 88936235
3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123560140
[3-[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123510883
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane
CID 131845132
4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
CID 155300674
4-amino-1-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one;[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate;tert-butyl [(2R,4S,5R)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;1-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 157278868
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;trihydroxy(sulfanylidene)-λ5-phosphane
CID 121380323
4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 155466200

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate?
The IUPAC name of [(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate (CID 153497691) is [(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate.
What is the SMILES notation for [(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate?
The canonical SMILES for [(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate is Cc1cn([C@@H]2O[C@@]3(CC(C)(C)C)C(=O)N(C)C2[C@H]3OP(=O)(O)OC(C)(C)C)c(=O)nc1N.
What is the InChIKey of [(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate?
The InChIKey is HUPSRFRNEFLYEA-NOGYKQTRSA-N. The full InChI is InChI=1S/C20H33N4O7P/c1-11-9-24(17(26)22-14(11)21)15-12-13(30-32(27,28)31-19(5,6)7)20(29-15,10-18(2,3)4)16(25)23(12)8/h9,12-13,15H,10H2,1-8H3,(H,27,28)(H2,21,22,26)/t12?,13-,15-,20-/m1/s1.
What are the key properties of [(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate?
[(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate has a molecular weight of 472.48 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(2,2-dimethylpropyl)-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] tert-butyl hydrogen phosphate is sourced from PubChem (CID 153497691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).