(2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde

C13H17IN2O6 — CID 146651607

IUPAC(2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESCOCCO[C@@H]1[C@H](I)[C@@H](C=O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H17IN2O6/c1-7-5-16(13(19)15-11(7)18)12-10(21-4-3-20-2)9(14)8(6-17)22-12/h5-6,8-10,12H,3-4H2,1-2H3,(H,15,18,19)/t8-,9-,10-,12-/m1/s1
InChIKeyCOYRRQGZGYCQSC-DNRKLUKYSA-N
MW424.19 g/mol
LogP-0.22
Rot. Bonds6

About (2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde

(2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde (PubChem CID 146651607) has the molecular formula C13H17IN2O6 and a molecular weight of 424.19 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
PubChem CID146651607
Molecular FormulaC13H17IN2O6
Molecular Weight424.19 g/mol
Exact Mass424.01
IUPAC Name(2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESCOCCO[C@@H]1[C@H](I)[C@@H](C=O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H17IN2O6/c1-7-5-16(13(19)15-11(7)18)12-10(21-4-3-20-2)9(14)8(6-17)22-12/h5-6,8-10,12H,3-4H2,1-2H3,(H,15,18,19)/t8-,9-,10-,12-/m1/s1
InChIKeyCOYRRQGZGYCQSC-DNRKLUKYSA-N
XLogP-0.22
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

(2S,3S,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 89476276
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
ethane;1-[5-(hydroxymethyl)-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170577941
1-[(2R,3R,4R,5R)-5-[(1S)-1-deuterioethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880674
1-[(2R,4S,5S)-4-tert-butyl-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 171403801
[(E)-2-[(2R,3R,4R,5R)-3-[ethyl(hydroxy)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid
CID 163981865
(5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 57099576
[(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 164835455
1-[3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yl acetate
CID 123783861
[(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 173466834
1-[4-methoxy-5-(methoxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59957186
[4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate
CID 161284517

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The IUPAC name of (2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde (CID 146651607) is (2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The canonical SMILES for (2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde is COCCO[C@@H]1[C@H](I)[C@@H](C=O)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of (2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The InChIKey is COYRRQGZGYCQSC-DNRKLUKYSA-N. The full InChI is InChI=1S/C13H17IN2O6/c1-7-5-16(13(19)15-11(7)18)12-10(21-4-3-20-2)9(14)8(6-17)22-12/h5-6,8-10,12H,3-4H2,1-2H3,(H,15,18,19)/t8-,9-,10-,12-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
(2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde has a molecular weight of 424.19 g/mol, XLogP of -0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 146651607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).