1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione

C12H15IN2O5 — CID 88883816

IUPAC1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione
SMILES[3H]C[C@H]1O[C@@H](n2c(I)cc(=O)[nH]c2=O)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H15IN2O5/c1-5-8-9(20-12(2,3)19-8)10(18-5)15-6(13)4-7(16)14-11(15)17/h4-5,8-10H,1-3H3,(H,14,16,17)/t5-,8+,9?,10-/m1/s1/i1T
InChIKeyUWBVQIOTAUBXFQ-LAUZEDTNSA-N
MW396.17 g/mol
LogP0.58
Rot. Bonds2

About 1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione

1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione (PubChem CID 88883816) has the molecular formula C12H15IN2O5 and a molecular weight of 396.17 g/mol. Its IUPAC name is 1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione
PubChem CID88883816
Molecular FormulaC12H15IN2O5
Molecular Weight396.17 g/mol
Exact Mass396.01
IUPAC Name1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione
SMILES[3H]C[C@H]1O[C@@H](n2c(I)cc(=O)[nH]c2=O)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H15IN2O5/c1-5-8-9(20-12(2,3)19-8)10(18-5)15-6(13)4-7(16)14-11(15)17/h4-5,8-10H,1-3H3,(H,14,16,17)/t5-,8+,9?,10-/m1/s1/i1T
InChIKeyUWBVQIOTAUBXFQ-LAUZEDTNSA-N
XLogP0.58
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.17
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione (CID 88883816) is 1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione is [3H]C[C@H]1O[C@@H](n2c(I)cc(=O)[nH]c2=O)C2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione?
The InChIKey is UWBVQIOTAUBXFQ-LAUZEDTNSA-N. The full InChI is InChI=1S/C12H15IN2O5/c1-5-8-9(20-12(2,3)19-8)10(18-5)15-6(13)4-7(16)14-11(15)17/h4-5,8-10H,1-3H3,(H,14,16,17)/t5-,8+,9?,10-/m1/s1/i1T.
What are the key properties of 1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione?
1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione has a molecular weight of 396.17 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,6R,6aS)-2,2-dimethyl-6-(tritiomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrimidine-2,4-dione is sourced from PubChem (CID 88883816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).