[1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate

C16H23N3O6 — CID 126628252

IUPAC[1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate
SMILESCC[C@H]1O[C@@H](n2cc(COC(C)=O)c(N)nc2=O)[C@H]2OC(C)(C)OC12
InChIInChI=1S/C16H23N3O6/c1-5-10-11-12(25-16(3,4)24-11)14(23-10)19-6-9(7-22-8(2)20)13(17)18-15(19)21/h6,10-12,14H,5,7H2,1-4H3,(H2,17,18,21)/t10-,11?,12+,14-/m1/s1
InChIKeyLQPXAGRVDMTJLD-VFJKSUPXSA-N
MW353.38 g/mol
LogP0.72
Rot. Bonds4

About [1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate

[1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate (PubChem CID 126628252) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is [1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate.

Molecular Properties

Compound Name[1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate
PubChem CID126628252
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name[1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate
SMILESCC[C@H]1O[C@@H](n2cc(COC(C)=O)c(N)nc2=O)[C@H]2OC(C)(C)OC12
InChIInChI=1S/C16H23N3O6/c1-5-10-11-12(25-16(3,4)24-11)14(23-10)19-6-9(7-22-8(2)20)13(17)18-15(19)21/h6,10-12,14H,5,7H2,1-4H3,(H2,17,18,21)/t10-,11?,12+,14-/m1/s1
InChIKeyLQPXAGRVDMTJLD-VFJKSUPXSA-N
XLogP0.72
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate with MolForge

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Related Compounds

[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
[4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pentanoate
CID 143836525
1-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoro(213C,1,3-15N2)pyrimidin-2-one
CID 163285121
4-amino-1-[(4R,6R,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one
CID 57370088
[(4R,6R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 134867420
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-purin-9-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521859
[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate
CID 167279149
1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one
CID 87409018
[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]methyl acetate
CID 45379336
1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trimethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-trimethylsilyloxypyrimidin-2-one
CID 22215217
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 167279399
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

Frequently Asked Questions

What is the IUPAC name of [1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate?
The IUPAC name of [1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate (CID 126628252) is [1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate.
What is the SMILES notation for [1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate?
The canonical SMILES for [1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate is CC[C@H]1O[C@@H](n2cc(COC(C)=O)c(N)nc2=O)[C@H]2OC(C)(C)OC12.
What is the InChIKey of [1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate?
The InChIKey is LQPXAGRVDMTJLD-VFJKSUPXSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-5-10-11-12(25-16(3,4)24-11)14(23-10)19-6-9(7-22-8(2)20)13(17)18-15(19)21/h6,10-12,14H,5,7H2,1-4H3,(H2,17,18,21)/t10-,11?,12+,14-/m1/s1.
What are the key properties of [1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate?
[1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate has a molecular weight of 353.38 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]methyl acetate is sourced from PubChem (CID 126628252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).