S-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate

C21H33N2O9PS — CID 91298741

IUPACS-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate
SMILESC=C(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC)C1OPOCCOCCSC(=O)C(C)C
InChIInChI=1S/C21H33N2O9PS/c1-13(2)20(25)34-11-10-28-8-9-30-33-32-17-15(12-29-14(3)4)31-19(18(17)27-5)23-7-6-16(24)22-21(23)26/h6-7,13,15,17-19,33H,3,8-12H2,1-2,4-5H3,(H,22,24,26)
InChIKeyFQIWCDGVMWYPBY-UHFFFAOYSA-N
MW520.54 g/mol
LogP1.84
Rot. Bonds15

About S-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate

S-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate (PubChem CID 91298741) has the molecular formula C21H33N2O9PS and a molecular weight of 520.54 g/mol. Its IUPAC name is S-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate
PubChem CID91298741
Molecular FormulaC21H33N2O9PS
Molecular Weight520.54 g/mol
Exact Mass520.16
IUPAC NameS-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate
SMILESC=C(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC)C1OPOCCOCCSC(=O)C(C)C
InChIInChI=1S/C21H33N2O9PS/c1-13(2)20(25)34-11-10-28-8-9-30-33-32-17-15(12-29-14(3)4)31-19(18(17)27-5)23-7-6-16(24)22-21(23)26/h6-7,13,15,17-19,33H,3,8-12H2,1-2,4-5H3,(H,22,24,26)
InChIKeyFQIWCDGVMWYPBY-UHFFFAOYSA-N
XLogP1.84
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

S-[2-[2-[5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate
CID 76815617
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
1-[(2R,5R)-5-ethyl-3-methoxy-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174076442
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842
[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155136392
1-[(2R,4S)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 177291545
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 140911461
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate?
The IUPAC name of 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) is S-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate.
What is the SMILES notation for S-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate?
The canonical SMILES for S-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate is C=C(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC)C1OPOCCOCCSC(=O)C(C)C.
What is the InChIKey of S-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate?
The InChIKey is FQIWCDGVMWYPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2O9PS/c1-13(2)20(25)34-11-10-28-8-9-30-33-32-17-15(12-29-14(3)4)31-19(18(17)27-5)23-7-6-16(24)22-21(23)26/h6-7,13,15,17-19,33H,3,8-12H2,1-2,4-5H3,(H,22,24,26).
What are the key properties of S-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate?
S-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate has a molecular weight of 520.54 g/mol, XLogP of 1.84, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(prop-1-en-2-yloxymethyl)oxolan-3-yl]oxyphosphanyloxyethoxy]ethyl] 2-methylpropanethioate is sourced from PubChem (CID 91298741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).