1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione

C12H14ClIN2O5 — CID 163199631

IUPAC1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione
SMILESCC1(C)OC2[C@H](O1)C(n1cc(Cl)c(=O)[nH]c1=O)O[C@@H]2CI
InChIInChI=1S/C12H14ClIN2O5/c1-12(2)20-7-6(3-14)19-10(8(7)21-12)16-4-5(13)9(17)15-11(16)18/h4,6-8,10H,3H2,1-2H3,(H,15,17,18)/t6-,7?,8+,10?/m1/s1
InChIKeyJBIGXEKNXBLQOR-YQXFOVADSA-N
MW428.61 g/mol
LogP1.04
Rot. Bonds2

About 1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione

1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione (PubChem CID 163199631) has the molecular formula C12H14ClIN2O5 and a molecular weight of 428.61 g/mol. Its IUPAC name is 1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione
PubChem CID163199631
Molecular FormulaC12H14ClIN2O5
Molecular Weight428.61 g/mol
Exact Mass427.96
IUPAC Name1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione
SMILESCC1(C)OC2[C@H](O1)C(n1cc(Cl)c(=O)[nH]c1=O)O[C@@H]2CI
InChIInChI=1S/C12H14ClIN2O5/c1-12(2)20-7-6(3-14)19-10(8(7)21-12)16-4-5(13)9(17)15-11(16)18/h4,6-8,10H,3H2,1-2H3,(H,15,17,18)/t6-,7?,8+,10?/m1/s1
InChIKeyJBIGXEKNXBLQOR-YQXFOVADSA-N
XLogP1.04
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
CID 14562069
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrimidine-2,4-dione
CID 14034345
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(4-chlorophenyl)-hydroxymethyl]pyrimidine-2,4-dione
CID 102163994
1-[(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-5-fluoropyrimidine-2,4-dione
CID 102312110
[1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methyl acetate
CID 154009588
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[3-(methylamino)prop-1-ynyl]pyrimidine-2,4-dione
CID 22982498
1-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 15693553
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 22821026
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione
CID 10916740

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione?
The IUPAC name of 1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione (CID 163199631) is 1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione is CC1(C)OC2[C@H](O1)C(n1cc(Cl)c(=O)[nH]c1=O)O[C@@H]2CI.
What is the InChIKey of 1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione?
The InChIKey is JBIGXEKNXBLQOR-YQXFOVADSA-N. The full InChI is InChI=1S/C12H14ClIN2O5/c1-12(2)20-7-6(3-14)19-10(8(7)21-12)16-4-5(13)9(17)15-11(16)18/h4,6-8,10H,3H2,1-2H3,(H,15,17,18)/t6-,7?,8+,10?/m1/s1.
What are the key properties of 1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione?
1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione has a molecular weight of 428.61 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6S)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 163199631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).