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

C34H38N2O9S — CID 10722914

IUPAC3-[(2R,3S,4S,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@]2(OCc3ccccc3)[C@H](O)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C34H38N2O9S/c1-24-14-16-28(17-15-24)46(40,41)44-19-9-18-34(43-22-27-12-7-4-8-13-27)29(23-42-21-26-10-5-3-6-11-26)45-32(30(34)37)36-20-25(2)31(38)35-33(36)39/h3-8,10-17,20,29-30,32,37H,9,18-19,21-23H2,1-2H3,(H,35,38,39)/t29-,30-,32-,34-/m1/s1
InChIKeyHAXAVFYRQFRQPO-JIWQRGMRSA-N
MW650.75 g/mol
LogP3.77
Rot. Bonds14

About 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

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 (PubChem CID 10722914) has the molecular formula C34H38N2O9S and a molecular weight of 650.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(2R,3S,4S,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]propyl 4-methylbenzenesulfonate
PubChem CID10722914
Molecular FormulaC34H38N2O9S
Molecular Weight650.75 g/mol
Exact Mass650.23
IUPAC Name3-[(2R,3S,4S,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@]2(OCc3ccccc3)[C@H](O)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C34H38N2O9S/c1-24-14-16-28(17-15-24)46(40,41)44-19-9-18-34(43-22-27-12-7-4-8-13-27)29(23-42-21-26-10-5-3-6-11-26)45-32(30(34)37)36-20-25(2)31(38)35-33(36)39/h3-8,10-17,20,29-30,32,37H,9,18-19,21-23H2,1-2H3,(H,35,38,39)/t29-,30-,32-,34-/m1/s1
InChIKeyHAXAVFYRQFRQPO-JIWQRGMRSA-N
XLogP3.77
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.75
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(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
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
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
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 4-methylbenzenesulfonate
CID 102160432
1-[(2R,3aR,4R,5S,6R,6aR)-4,5-dihydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10896129
1-[(2R,4S,5R)-4-deuterio-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11037272
[(1R,3R,4R,5S,6S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate
CID 42639515
1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67653775
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10053295

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)OCCC[C@]2(OCc3ccccc3)[C@H](O)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COCc2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is HAXAVFYRQFRQPO-JIWQRGMRSA-N. The full InChI is InChI=1S/C34H38N2O9S/c1-24-14-16-28(17-15-24)46(40,41)44-19-9-18-34(43-22-27-12-7-4-8-13-27)29(23-42-21-26-10-5-3-6-11-26)45-32(30(34)37)36-20-25(2)31(38)35-33(36)39/h3-8,10-17,20,29-30,32,37H,9,18-19,21-23H2,1-2H3,(H,35,38,39)/t29-,30-,32-,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 650.75 g/mol, XLogP of 3.77, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10722914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).