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

C17H17N5O5 — CID 169201565

IUPAC2-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
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)C3OC(c4ccccc4)OC32)c(=O)[nH]1
InChIInChI=1S/C17H17N5O5/c18-17-20-13-10(14(24)21-17)19-7-22(13)15-12-11(9(6-23)25-15)26-16(27-12)8-4-2-1-3-5-8/h1-5,7,9,11-12,15-16,23H,6H2,(H3,18,20,21,24)/t9-,11?,12?,15-,16?/m1/s1
InChIKeyHEDMJUXVPMZAIO-OIAYOVIKSA-N
MW371.35 g/mol
LogP0.07
Rot. Bonds3

About 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

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 (PubChem CID 169201565) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID169201565
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name2-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
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)C3OC(c4ccccc4)OC32)c(=O)[nH]1
InChIInChI=1S/C17H17N5O5/c18-17-20-13-10(14(24)21-17)19-7-22(13)15-12-11(9(6-23)25-15)26-16(27-12)8-4-2-1-3-5-8/h1-5,7,9,11-12,15-16,23H,6H2,(H3,18,20,21,24)/t9-,11?,12?,15-,16?/m1/s1
InChIKeyHEDMJUXVPMZAIO-OIAYOVIKSA-N
XLogP0.07
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 135665264
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
[(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
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium)
CID 158860646
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C3OC(c4ccccc4)OC32)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is HEDMJUXVPMZAIO-OIAYOVIKSA-N. The full InChI is InChI=1S/C17H17N5O5/c18-17-20-13-10(14(24)21-17)19-7-22(13)15-12-11(9(6-23)25-15)26-16(27-12)8-4-2-1-3-5-8/h1-5,7,9,11-12,15-16,23H,6H2,(H3,18,20,21,24)/t9-,11?,12?,15-,16?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 371.35 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169201565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).