[4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate

C32H46N2O10S — CID 24796945

IUPAC[4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate
SMILESCc1cn([C@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)O2)c(=O)n(CCCCc2ccc(COS(C)(=O)=O)cc2)c1=O
InChIInChI=1S/C32H46N2O10S/c1-23-20-34(28-19-26(44-30-11-5-8-18-40-30)27(43-28)22-41-29-10-4-7-17-39-29)32(36)33(31(23)35)16-6-3-9-24-12-14-25(15-13-24)21-42-45(2,37)38/h12-15,20,26-30H,3-11,16-19,21-22H2,1-2H3/t26-,27+,28+,29?,30?/m0/s1
InChIKeyAOWFPJLZVUZZAW-NYJLXZOVSA-N
MW650.79 g/mol
LogP3.56
Rot. Bonds14

About [4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate

[4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate (PubChem CID 24796945) has the molecular formula C32H46N2O10S and a molecular weight of 650.79 g/mol. Its IUPAC name is [4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate
PubChem CID24796945
Molecular FormulaC32H46N2O10S
Molecular Weight650.79 g/mol
Exact Mass650.29
IUPAC Name[4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate
SMILESCc1cn([C@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)O2)c(=O)n(CCCCc2ccc(COS(C)(=O)=O)cc2)c1=O
InChIInChI=1S/C32H46N2O10S/c1-23-20-34(28-19-26(44-30-11-5-8-18-40-30)27(43-28)22-41-29-10-4-7-17-39-29)32(36)33(31(23)35)16-6-3-9-24-12-14-25(15-13-24)21-42-45(2,37)38/h12-15,20,26-30H,3-11,16-19,21-22H2,1-2H3/t26-,27+,28+,29?,30?/m0/s1
InChIKeyAOWFPJLZVUZZAW-NYJLXZOVSA-N
XLogP3.56
TPSA133.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate 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

3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24796569
3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24796565
3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175676863
1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione
CID 143636481
tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate
CID 88953514
(E)-3-[1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enal
CID 121487461
3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100910495
3-benzyl-5-methyl-1-(4-phenylmethoxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione;ethane
CID 143737192
3-benzyl-5-methyl-1-(4-phenylmethoxy-5-propan-2-yloxolan-2-yl)pyrimidine-2,4-dione
CID 70897665
[(2R,3S)-5-methoxy-2-(oxan-2-yloxymethyl)oxolan-3-yl] methanesulfonate
CID 54078925
3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59760587
3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate?
The IUPAC name of [4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate (CID 24796945) is [4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate?
The canonical SMILES for [4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate is Cc1cn([C@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)O2)c(=O)n(CCCCc2ccc(COS(C)(=O)=O)cc2)c1=O.
What is the InChIKey of [4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate?
The InChIKey is AOWFPJLZVUZZAW-NYJLXZOVSA-N. The full InChI is InChI=1S/C32H46N2O10S/c1-23-20-34(28-19-26(44-30-11-5-8-18-40-30)27(43-28)22-41-29-10-4-7-17-39-29)32(36)33(31(23)35)16-6-3-9-24-12-14-25(15-13-24)21-42-45(2,37)38/h12-15,20,26-30H,3-11,16-19,21-22H2,1-2H3/t26-,27+,28+,29?,30?/m0/s1.
What are the key properties of [4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate?
[4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate has a molecular weight of 650.79 g/mol, XLogP of 3.56, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 24796945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).