9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one

C15H22N4O5 — CID 98456547

IUPAC9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one
SMILESCC1(C)NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@@H]43)c2N1
InChIInChI=1S/C15H22N4O5/c1-14(2)17-11-8(12(21)18-14)16-6-19(11)13-10-9(7(5-20)22-13)23-15(3,4)24-10/h6-7,9-10,13,17,20H,5H2,1-4H3,(H,18,21)/t7-,9-,10+,13-/m1/s1
InChIKeyDAXMFWLPRKEFFI-SQFXPHBZSA-N
MW338.36 g/mol
LogP0.18
Rot. Bonds2

About 9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one

9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one (PubChem CID 98456547) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one.

Molecular Properties

Compound Name9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one
PubChem CID98456547
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Name9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one
SMILESCC1(C)NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@@H]43)c2N1
InChIInChI=1S/C15H22N4O5/c1-14(2)17-11-8(12(21)18-14)16-6-19(11)13-10-9(7(5-20)22-13)23-15(3,4)24-10/h6-7,9-10,13,17,20H,5H2,1-4H3,(H,18,21)/t7-,9-,10+,13-/m1/s1
InChIKeyDAXMFWLPRKEFFI-SQFXPHBZSA-N
XLogP0.18
TPSA106.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one with MolForge

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Related Compounds

9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one
CID 98456548
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
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
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,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
[(3aR,4R,6R,6aR)-4-[6-(hydroxymethyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 175378926
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-6-thione
CID 51404017
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one
CID 11132994
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
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832
[[6-chloro-9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]amino]methanone;rubidium(1+)
CID 58085652

Frequently Asked Questions

What is the IUPAC name of 9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one?
The IUPAC name of 9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one (CID 98456547) is 9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one.
What is the SMILES notation for 9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one?
The canonical SMILES for 9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one is CC1(C)NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@@H]43)c2N1.
What is the InChIKey of 9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one?
The InChIKey is DAXMFWLPRKEFFI-SQFXPHBZSA-N. The full InChI is InChI=1S/C15H22N4O5/c1-14(2)17-11-8(12(21)18-14)16-6-19(11)13-10-9(7(5-20)22-13)23-15(3,4)24-10/h6-7,9-10,13,17,20H,5H2,1-4H3,(H,18,21)/t7-,9-,10+,13-/m1/s1.
What are the key properties of 9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one?
9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one has a molecular weight of 338.36 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one is sourced from PubChem (CID 98456547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).