[(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

C20H23IN2O7 — CID 173466834

IUPAC[(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCOCCO[C@H]1C(n2cc(C)c(=O)[nH]c2=O)OC(CI)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H23IN2O7/c1-12-11-23(20(26)22-17(12)24)18-16(28-9-8-27-2)15(14(10-21)29-18)30-19(25)13-6-4-3-5-7-13/h3-7,11,14-16,18H,8-10H2,1-2H3,(H,22,24,26)/t14?,15-,16-,18?/m1/s1
InChIKeyRHGMMASDKWMUNQ-GARNVTTQSA-N
MW530.32 g/mol
LogP1.43
Rot. Bonds8

About [(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate

[(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (PubChem CID 173466834) has the molecular formula C20H23IN2O7 and a molecular weight of 530.32 g/mol. Its IUPAC name is [(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
PubChem CID173466834
Molecular FormulaC20H23IN2O7
Molecular Weight530.32 g/mol
Exact Mass530.05
IUPAC Name[(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCOCCO[C@H]1C(n2cc(C)c(=O)[nH]c2=O)OC(CI)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H23IN2O7/c1-12-11-23(20(26)22-17(12)24)18-16(28-9-8-27-2)15(14(10-21)29-18)30-19(25)13-6-4-3-5-7-13/h3-7,11,14-16,18H,8-10H2,1-2H3,(H,22,24,26)/t14?,15-,16-,18?/m1/s1
InChIKeyRHGMMASDKWMUNQ-GARNVTTQSA-N
XLogP1.43
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R)-2-(2-diethoxyphosphorylprop-2-enyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 88889113
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(3R,4S,5R)-5-ethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118231585
[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11783400
[(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 122683331
4-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167597041
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 122225769
ethane;1-[5-(hydroxymethyl)-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170577941
1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88941491
1-[(2R,4S,5S)-4-tert-butyl-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 171403801

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate (CID 173466834) is [(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is COCCO[C@H]1C(n2cc(C)c(=O)[nH]c2=O)OC(CI)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
The InChIKey is RHGMMASDKWMUNQ-GARNVTTQSA-N. The full InChI is InChI=1S/C20H23IN2O7/c1-12-11-23(20(26)22-17(12)24)18-16(28-9-8-27-2)15(14(10-21)29-18)30-19(25)13-6-4-3-5-7-13/h3-7,11,14-16,18H,8-10H2,1-2H3,(H,22,24,26)/t14?,15-,16-,18?/m1/s1.
What are the key properties of [(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate?
[(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate has a molecular weight of 530.32 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 173466834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).