1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione

C12H15IN2O7 — CID 175676468

IUPAC1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCO[C@H]1[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@H](CO)[C@]1(O)C(C)=O
InChIInChI=1S/C12H15IN2O7/c1-5(17)12(20)7(4-16)22-10(8(12)21-2)15-3-6(13)9(18)14-11(15)19/h3,7-8,10,16,20H,4H2,1-2H3,(H,14,18,19)/t7-,8+,10-,12-/m1/s1
InChIKeyKAACHPGBEUAJDY-UJYYTQATSA-N
MW426.16 g/mol
LogP-1.63
Rot. Bonds4

About 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 175676468) has the molecular formula C12H15IN2O7 and a molecular weight of 426.16 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
PubChem CID175676468
Molecular FormulaC12H15IN2O7
Molecular Weight426.16 g/mol
Exact Mass425.99
IUPAC Name1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCO[C@H]1[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@H](CO)[C@]1(O)C(C)=O
InChIInChI=1S/C12H15IN2O7/c1-5(17)12(20)7(4-16)22-10(8(12)21-2)15-3-6(13)9(18)14-11(15)19/h3,7-8,10,16,20H,4H2,1-2H3,(H,14,18,19)/t7-,8+,10-,12-/m1/s1
InChIKeyKAACHPGBEUAJDY-UJYYTQATSA-N
XLogP-1.63
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.16
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 59878083
1-[(2R,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 70996457
1-[(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrimidine-2,4-dione
CID 54348719
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
1-[(5S,6R,8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-iodopyrimidine-2,4-dione
CID 10322612
[(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 11303462
[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 58287989
[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461244
sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate
CID 175677153
1-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 11716120
[(2R,3S,5R)-3-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 18648376

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 175676468) is 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione is CO[C@H]1[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@H](CO)[C@]1(O)C(C)=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is KAACHPGBEUAJDY-UJYYTQATSA-N. The full InChI is InChI=1S/C12H15IN2O7/c1-5(17)12(20)7(4-16)22-10(8(12)21-2)15-3-6(13)9(18)14-11(15)19/h3,7-8,10,16,20H,4H2,1-2H3,(H,14,18,19)/t7-,8+,10-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 426.16 g/mol, XLogP of -1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 175676468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).