9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine

C20H22N4O5 — CID 101076383

IUPAC9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine
SMILESCO[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C20H22N4O5/c1-20(2)28-14-15(29-20)19(25-3)27-18(14)24-11-23-13-16(24)21-10-22-17(13)26-9-12-7-5-4-6-8-12/h4-8,10-11,14-15,18-19H,9H2,1-3H3/t14-,15+,18-,19+/m1/s1
InChIKeyJJNLSXRZNLYUCJ-OHQAAIJDSA-N
MW398.42 g/mol
LogP2.43
Rot. Bonds5

About 9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine

9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine (PubChem CID 101076383) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine.

Molecular Properties

Compound Name9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine
PubChem CID101076383
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine
SMILESCO[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C20H22N4O5/c1-20(2)28-14-15(29-20)19(25-3)27-18(14)24-11-23-13-16(24)21-10-22-17(13)26-9-12-7-5-4-6-8-12/h4-8,10-11,14-15,18-19H,9H2,1-3H3/t14-,15+,18-,19+/m1/s1
InChIKeyJJNLSXRZNLYUCJ-OHQAAIJDSA-N
XLogP2.43
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 25260175
9-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxypurine
CID 102427604
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
9-[(3aR,4R,6S,6aS)-6-(bromomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylpurin-6-amine
CID 155906148
7-[(3aS,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine
CID 122497022
9-[(4R,6R,6aS)-2,2-dimethyl-6-[(E)-2-phenylmethoxyethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 58618537
9-[(3aS,4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 91336619
9-[(3aR,4R,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 87303702
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(2-phenylethyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293438
[2,2-dimethyl-4-[6-(3-phenylpropylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 58882212
[2,2-dimethyl-4-[6-(2-phenylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 154713285
N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
CID 57043501

Frequently Asked Questions

What is the IUPAC name of 9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine?
The IUPAC name of 9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine (CID 101076383) is 9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine.
What is the SMILES notation for 9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine?
The canonical SMILES for 9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine is CO[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine?
The InChIKey is JJNLSXRZNLYUCJ-OHQAAIJDSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-20(2)28-14-15(29-20)19(25-3)27-18(14)24-11-23-13-16(24)21-10-22-17(13)26-9-12-7-5-4-6-8-12/h4-8,10-11,14-15,18-19H,9H2,1-3H3/t14-,15+,18-,19+/m1/s1.
What are the key properties of 9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine?
9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine has a molecular weight of 398.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine is sourced from PubChem (CID 101076383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).