9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one

C11H11N5O6 — CID 137128754

IUPAC9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H]3OC(=O)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C11H11N5O6/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)20-9)21-11(19)22-6/h2-3,5-6,9,17H,1H2,(H3,12,14,15,18)/t3-,5-,6-,9-/m1/s1
InChIKeyCQRLYOMJLBIACZ-UUOKFMHZSA-N
MW309.24 g/mol
LogP-1.50
Rot. Bonds2

About 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one

9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one (PubChem CID 137128754) has the molecular formula C11H11N5O6 and a molecular weight of 309.24 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
PubChem CID137128754
Molecular FormulaC11H11N5O6
Molecular Weight309.24 g/mol
Exact Mass309.07
IUPAC Name9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H]3OC(=O)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C11H11N5O6/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)20-9)21-11(19)22-6/h2-3,5-6,9,17H,1H2,(H3,12,14,15,18)/t3-,5-,6-,9-/m1/s1
InChIKeyCQRLYOMJLBIACZ-UUOKFMHZSA-N
XLogP-1.50
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
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
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+)
CID 135534510
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218
[(2R,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methylphosphonic acid
CID 135464486
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256
2-amino-9-[(4R,6R)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 169201565
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one (CID 137128754) is 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H]3OC(=O)O[C@H]32)c(=O)[nH]1.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one?
The InChIKey is CQRLYOMJLBIACZ-UUOKFMHZSA-N. The full InChI is InChI=1S/C11H11N5O6/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)20-9)21-11(19)22-6/h2-3,5-6,9,17H,1H2,(H3,12,14,15,18)/t3-,5-,6-,9-/m1/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one?
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one has a molecular weight of 309.24 g/mol, XLogP of -1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one is sourced from PubChem (CID 137128754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).