S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate

C21H34N3O8PS — CID 76815617

IUPACS-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate
SMILESCCC1OC(n2ccc(NC(C)=O)nc2=O)C(OC)C1OPOCCOCCSC(=O)C(C)C
InChIInChI=1S/C21H34N3O8PS/c1-6-15-17(32-33-30-10-9-29-11-12-34-20(26)13(2)3)18(28-5)19(31-15)24-8-7-16(22-14(4)25)23-21(24)27/h7-8,13,15,17-19,33H,6,9-12H2,1-5H3,(H,22,23,25,27)
InChIKeyBIWBSPLKXRAZLT-UHFFFAOYSA-N
MW519.56 g/mol
LogP2.37
Rot. Bonds14

About S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate

S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate (PubChem CID 76815617) has the molecular formula C21H34N3O8PS and a molecular weight of 519.56 g/mol. Its IUPAC name is S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate
PubChem CID76815617
Molecular FormulaC21H34N3O8PS
Molecular Weight519.56 g/mol
Exact Mass519.18
IUPAC NameS-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate
SMILESCCC1OC(n2ccc(NC(C)=O)nc2=O)C(OC)C1OPOCCOCCSC(=O)C(C)C
InChIInChI=1S/C21H34N3O8PS/c1-6-15-17(32-33-30-10-9-29-11-12-34-20(26)13(2)3)18(28-5)19(31-15)24-8-7-16(22-14(4)25)23-21(24)27/h7-8,13,15,17-19,33H,6,9-12H2,1-5H3,(H,22,23,25,27)
InChIKeyBIWBSPLKXRAZLT-UHFFFAOYSA-N
XLogP2.37
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
S-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate
CID 91298741
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate
CID 159910265
N-[1-[(2R,3S,5S)-5-(hydroxymethyl)-3-methoxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130474505
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-[butyl(methyl)amino]-4-oxobutanoate
CID 174082385
N-[1-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 177291438
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 159365981
N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 170290421
N-[1-[(2R,5R)-5-[[(2R,3S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 66793669
N-[1-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide;N-[1-[(2R,3S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 164972568
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030937

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate?
The IUPAC name of S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate (CID 76815617) is S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate.
What is the SMILES notation for S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate?
The canonical SMILES for S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate is CCC1OC(n2ccc(NC(C)=O)nc2=O)C(OC)C1OPOCCOCCSC(=O)C(C)C.
What is the InChIKey of S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate?
The InChIKey is BIWBSPLKXRAZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N3O8PS/c1-6-15-17(32-33-30-10-9-29-11-12-34-20(26)13(2)3)18(28-5)19(31-15)24-8-7-16(22-14(4)25)23-21(24)27/h7-8,13,15,17-19,33H,6,9-12H2,1-5H3,(H,22,23,25,27).
What are the key properties of S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate?
S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate has a molecular weight of 519.56 g/mol, XLogP of 2.37, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate is sourced from PubChem (CID 76815617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).