1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

C22H28N2O11S — CID 59243543

IUPAC1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCC1(C)OC2[C@@H](O1)[C@@H](COCCOSOOO)O[C@H]2n1ccc(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C22H28N2O11S/c1-22(2)32-18-16(13-28-10-11-30-36-35-34-27)31-20(19(18)33-22)23-9-8-17(25)24(21(23)26)14-29-12-15-6-4-3-5-7-15/h3-9,16,18-20,27H,10-14H2,1-2H3/t16-,18+,19?,20-/m1/s1
InChIKeyJXAKXVCLDKEJGA-FFLWXPKWSA-N
MW528.54 g/mol
LogP1.62
Rot. Bonds13

About 1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (PubChem CID 59243543) has the molecular formula C22H28N2O11S and a molecular weight of 528.54 g/mol. Its IUPAC name is 1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
PubChem CID59243543
Molecular FormulaC22H28N2O11S
Molecular Weight528.54 g/mol
Exact Mass528.14
IUPAC Name1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCC1(C)OC2[C@@H](O1)[C@@H](COCCOSOOO)O[C@H]2n1ccc(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C22H28N2O11S/c1-22(2)32-18-16(13-28-10-11-30-36-35-34-27)31-20(19(18)33-22)23-9-8-17(25)24(21(23)26)14-29-12-15-6-4-3-5-7-15/h3-9,16,18-20,27H,10-14H2,1-2H3/t16-,18+,19?,20-/m1/s1
InChIKeyJXAKXVCLDKEJGA-FFLWXPKWSA-N
XLogP1.62
TPSA138.07 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (CID 59243543) is 1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is CC1(C)OC2[C@@H](O1)[C@@H](COCCOSOOO)O[C@H]2n1ccc(=O)n(COCc2ccccc2)c1=O.
What is the InChIKey of 1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is JXAKXVCLDKEJGA-FFLWXPKWSA-N. The full InChI is InChI=1S/C22H28N2O11S/c1-22(2)32-18-16(13-28-10-11-30-36-35-34-27)31-20(19(18)33-22)23-9-8-17(25)24(21(23)26)14-29-12-15-6-4-3-5-7-15/h3-9,16,18-20,27H,10-14H2,1-2H3/t16-,18+,19?,20-/m1/s1.
What are the key properties of 1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 528.54 g/mol, XLogP of 1.62, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 59243543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).