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

C20H34N3O6PS — CID 162049806

IUPAC4-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
SMILESCc1cn([C@@H]2O[C@@]3(CC(C)(C)C)CCOC2C3OP(O)(=S)OC(C)(C)C)c(=O)nc1N
InChIInChI=1S/C20H34N3O6PS/c1-12-10-23(17(24)22-15(12)21)16-13-14(28-30(25,31)29-19(5,6)7)20(27-16,8-9-26-13)11-18(2,3)4/h10,13-14,16H,8-9,11H2,1-7H3,(H,25,31)(H2,21,22,24)/t13?,14?,16-,20-,30?/m1/s1
InChIKeyYYJYPDDCDBFKMQ-MDPOCNQTSA-N
MW475.55 g/mol
LogP3.04
Rot. Bonds5

About 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

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 (PubChem CID 162049806) has the molecular formula C20H34N3O6PS and a molecular weight of 475.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID162049806
Molecular FormulaC20H34N3O6PS
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name4-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
SMILESCc1cn([C@@H]2O[C@@]3(CC(C)(C)C)CCOC2C3OP(O)(=S)OC(C)(C)C)c(=O)nc1N
InChIInChI=1S/C20H34N3O6PS/c1-12-10-23(17(24)22-15(12)21)16-13-14(28-30(25,31)29-19(5,6)7)20(27-16,8-9-26-13)11-18(2,3)4/h10,13-14,16H,8-9,11H2,1-7H3,(H,25,31)(H2,21,22,24)/t13?,14?,16-,20-,30?/m1/s1
InChIKeyYYJYPDDCDBFKMQ-MDPOCNQTSA-N
XLogP3.04
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[(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
[(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
4-amino-1-[(1S,5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one;1-[(1S,5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5S,7R)-5-ethyl-8-methoxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;[(1S,5S,7R)-5-ethyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate
CID 159400628
4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one
CID 166980066
[(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
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-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
CID 52946596
2-amino-9-[(1S,7R,8R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 163525773
9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 88951944
4-amino-1-[(1S,3R,7R)-1-ethyl-7-prop-2-ynoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one;1-[(1S,3R,7R)-1-ethyl-7-prop-2-ynoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 159443570
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn([C@@H]2O[C@@]3(CC(C)(C)C)CCOC2C3OP(O)(=S)OC(C)(C)C)c(=O)nc1N.
What is the InChIKey of 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?
The InChIKey is YYJYPDDCDBFKMQ-MDPOCNQTSA-N. The full InChI is InChI=1S/C20H34N3O6PS/c1-12-10-23(17(24)22-15(12)21)16-13-14(28-30(25,31)29-19(5,6)7)20(27-16,8-9-26-13)11-18(2,3)4/h10,13-14,16H,8-9,11H2,1-7H3,(H,25,31)(H2,21,22,24)/t13?,14?,16-,20-,30?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 475.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162049806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).