[(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate

C26H30N2O9S — CID 11307316

IUPAC[(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate
SMILESCc1cn([C@H]2O[C@H](COCc3ccccc3)[C@@](COS(C)(=O)=O)(OCc3ccccc3)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C26H30N2O9S/c1-18-13-28(25(31)27-23(18)30)24-22(29)26(17-36-38(2,32)33,35-15-20-11-7-4-8-12-20)21(37-24)16-34-14-19-9-5-3-6-10-19/h3-13,21-22,24,29H,14-17H2,1-2H3,(H,27,30,31)/t21-,22-,24+,26-/m1/s1
InChIKeyCQSCNGLEBXEDFL-WUUJFSMWSA-N
MW546.60 g/mol
LogP1.25
Rot. Bonds11

About [(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate

[(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate (PubChem CID 11307316) has the molecular formula C26H30N2O9S and a molecular weight of 546.60 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate
PubChem CID11307316
Molecular FormulaC26H30N2O9S
Molecular Weight546.60 g/mol
Exact Mass546.17
IUPAC Name[(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate
SMILESCc1cn([C@H]2O[C@H](COCc3ccccc3)[C@@](COS(C)(=O)=O)(OCc3ccccc3)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C26H30N2O9S/c1-18-13-28(25(31)27-23(18)30)24-22(29)26(17-36-38(2,32)33,35-15-20-11-7-4-8-12-20)21(37-24)16-34-14-19-9-5-3-6-10-19/h3-13,21-22,24,29H,14-17H2,1-2H3,(H,27,30,31)/t21-,22-,24+,26-/m1/s1
InChIKeyCQSCNGLEBXEDFL-WUUJFSMWSA-N
XLogP1.25
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate with MolForge

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Related Compounds

3-[(2R,3S,4S,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]propyl 4-methylbenzenesulfonate
CID 10722914
1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10627755
5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione
CID 11487746
[(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate
CID 10578272
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10974383
[(3S,4R,5R)-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11049983
S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate
CID 10940958
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139092300
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 11477122

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate?
The IUPAC name of [(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate (CID 11307316) is [(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate is Cc1cn([C@H]2O[C@H](COCc3ccccc3)[C@@](COS(C)(=O)=O)(OCc3ccccc3)[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate?
The InChIKey is CQSCNGLEBXEDFL-WUUJFSMWSA-N. The full InChI is InChI=1S/C26H30N2O9S/c1-18-13-28(25(31)27-23(18)30)24-22(29)26(17-36-38(2,32)33,35-15-20-11-7-4-8-12-20)21(37-24)16-34-14-19-9-5-3-6-10-19/h3-13,21-22,24,29H,14-17H2,1-2H3,(H,27,30,31)/t21-,22-,24+,26-/m1/s1.
What are the key properties of [(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate?
[(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate has a molecular weight of 546.60 g/mol, XLogP of 1.25, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate is sourced from PubChem (CID 11307316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).