1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

C20H24N2O8 — CID 101232431

IUPAC1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(O)c2cn([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H24N2O8/c1-20(2)29-15-13(9-23)28-18(16(15)30-20)22-8-12(17(25)21-19(22)26)14(24)10-4-6-11(27-3)7-5-10/h4-8,13-16,18,23-24H,9H2,1-3H3,(H,21,25,26)/t13-,14?,15-,16-,18-/m1/s1
InChIKeyHZQGOVVPSOZGPH-NMFAUEMESA-N
MW420.42 g/mol
LogP0.04
Rot. Bonds5

About 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 101232431) has the molecular formula C20H24N2O8 and a molecular weight of 420.42 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
PubChem CID101232431
Molecular FormulaC20H24N2O8
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(O)c2cn([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H24N2O8/c1-20(2)29-15-13(9-23)28-18(16(15)30-20)22-8-12(17(25)21-19(22)26)14(24)10-4-6-11(27-3)7-5-10/h4-8,13-16,18,23-24H,9H2,1-3H3,(H,21,25,26)/t13-,14?,15-,16-,18-/m1/s1
InChIKeyHZQGOVVPSOZGPH-NMFAUEMESA-N
XLogP0.04
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

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,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione
CID 59207897
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-(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-[(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
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
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-[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-(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
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
tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate
CID 126628262
1-[(3aS,4S,6S,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one
CID 125463356

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (CID 101232431) is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is COc1ccc(C(O)c2cn([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is HZQGOVVPSOZGPH-NMFAUEMESA-N. The full InChI is InChI=1S/C20H24N2O8/c1-20(2)29-15-13(9-23)28-18(16(15)30-20)22-8-12(17(25)21-19(22)26)14(24)10-4-6-11(27-3)7-5-10/h4-8,13-16,18,23-24H,9H2,1-3H3,(H,21,25,26)/t13-,14?,15-,16-,18-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 420.42 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 101232431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).