4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one

C13H16N4O5 — CID 11673950

IUPAC4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1c(=O)ccc2n[nH]nc21
InChIInChI=1S/C13H16N4O5/c1-13(2)21-9-7(5-18)20-12(10(9)22-13)17-8(19)4-3-6-11(17)15-16-14-6/h3-4,7,9-10,12,18H,5H2,1-2H3,(H,14,15,16)/t7-,9-,10-,12-/m1/s1
InChIKeyASCNBYCDAZBZPK-UGKPPGOTSA-N
MW308.29 g/mol
LogP-0.47
Rot. Bonds2

About 4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one

4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one (PubChem CID 11673950) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one.

Molecular Properties

Compound Name4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one
PubChem CID11673950
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1c(=O)ccc2n[nH]nc21
InChIInChI=1S/C13H16N4O5/c1-13(2)21-9-7(5-18)20-12(10(9)22-13)17-8(19)4-3-6-11(17)15-16-14-6/h3-4,7,9-10,12,18H,5H2,1-2H3,(H,14,15,16)/t7-,9-,10-,12-/m1/s1
InChIKeyASCNBYCDAZBZPK-UGKPPGOTSA-N
XLogP-0.47
TPSA111.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one with MolForge

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Related Compounds

4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-triazolo[4,5-b]pyridin-5-one
CID 71772287
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
2-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazine-3,5-dione
CID 3093507
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one
CID 11348166
1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(methylamino)pyrimidine-2,4-dione
CID 70908086
5-amino-2-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazin-3-one
CID 164541195
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-2,6-dione
CID 66649260
3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 174436409
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
2-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-benzoxazol-3-one
CID 10357852
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]-3-phenacylpyrimidine-2,4-dione
CID 11350168

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one?
The IUPAC name of 4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one (CID 11673950) is 4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one.
What is the SMILES notation for 4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one?
The canonical SMILES for 4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1c(=O)ccc2n[nH]nc21.
What is the InChIKey of 4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one?
The InChIKey is ASCNBYCDAZBZPK-UGKPPGOTSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-13(2)21-9-7(5-18)20-12(10(9)22-13)17-8(19)4-3-6-11(17)15-16-14-6/h3-4,7,9-10,12,18H,5H2,1-2H3,(H,14,15,16)/t7-,9-,10-,12-/m1/s1.
What are the key properties of 4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one?
4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one has a molecular weight of 308.29 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one is sourced from PubChem (CID 11673950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).