[(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C21H21ClN4O4 — CID 140822390

IUPAC[(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(C=Cc3cccc(Cl)c3)ncnc21
InChIInChI=1S/C21H21ClN4O4/c1-21(2)29-17-15(9-27)28-20(18(17)30-21)26-11-25-16-14(23-10-24-19(16)26)7-6-12-4-3-5-13(22)8-12/h3-8,10-11,15,17-18,20,27H,9H2,1-2H3/t15-,17-,18-,20-/m1/s1
InChIKeyLSFSQNOCIVOGOM-DLVXIWMQSA-N
MW428.88 g/mol
LogP3.06
Rot. Bonds4

About [(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 140822390) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID140822390
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name[(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(C=Cc3cccc(Cl)c3)ncnc21
InChIInChI=1S/C21H21ClN4O4/c1-21(2)29-17-15(9-27)28-20(18(17)30-21)26-11-25-16-14(23-10-24-19(16)26)7-6-12-4-3-5-13(22)8-12/h3-8,10-11,15,17-18,20,27H,9H2,1-2H3/t15-,17-,18-,20-/m1/s1
InChIKeyLSFSQNOCIVOGOM-DLVXIWMQSA-N
XLogP3.06
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

[(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
[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
[(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
N'-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 54454886
N'-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 15477022
[(6R)-4-[6-(4-aminobutylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 163889895
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
[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
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzenesulfonamide
CID 67165105
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)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 87293253

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 140822390) is [(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(C=Cc3cccc(Cl)c3)ncnc21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is LSFSQNOCIVOGOM-DLVXIWMQSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-21(2)29-17-15(9-27)28-20(18(17)30-21)26-11-25-16-14(23-10-24-19(16)26)7-6-12-4-3-5-13(22)8-12/h3-8,10-11,15,17-18,20,27H,9H2,1-2H3/t15-,17-,18-,20-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 428.88 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 140822390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).