2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole

C18H21ClN6O4 — CID 11316123

IUPAC2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1nnc(C(C)(C)C)o1)O[C@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C18H21ClN6O4/c1-17(2,3)16-24-23-14(27-16)10-9-11(29-18(4,5)28-9)15(26-10)25-7-22-8-12(19)20-6-21-13(8)25/h6-7,9-11,15H,1-5H3/t9-,10+,11-,15-/m1/s1
InChIKeyXHPXPUVAPIUKIX-JNIYBQFBSA-N
MW420.86 g/mol
LogP2.95
Rot. Bonds2

About 2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole

2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole (PubChem CID 11316123) has the molecular formula C18H21ClN6O4 and a molecular weight of 420.86 g/mol. Its IUPAC name is 2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole
PubChem CID11316123
Molecular FormulaC18H21ClN6O4
Molecular Weight420.86 g/mol
Exact Mass420.13
IUPAC Name2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1nnc(C(C)(C)C)o1)O[C@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C18H21ClN6O4/c1-17(2,3)16-24-23-14(27-16)10-9-11(29-18(4,5)28-9)15(26-10)25-7-22-8-12(19)20-6-21-13(8)25/h6-7,9-11,15H,1-5H3/t9-,10+,11-,15-/m1/s1
InChIKeyXHPXPUVAPIUKIX-JNIYBQFBSA-N
XLogP2.95
TPSA110.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-ethyl-1,3-oxazole
CID 18336843
(4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile
CID 118603276
(3aR,4R,6S)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 134692425
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,6S,6aR)-4-(6-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 126969976
6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine
CID 58940538
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-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 163281984
2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole
CID 87303040
[(3aR,4S,6R,6aS)-6-(6-chloropurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
CID 11696044
9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole (CID 11316123) is 2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole is CC1(C)O[C@@H]2[C@H](O1)[C@@H](c1nnc(C(C)(C)C)o1)O[C@H]2n1cnc2c(Cl)ncnc21.
What is the InChIKey of 2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole?
The InChIKey is XHPXPUVAPIUKIX-JNIYBQFBSA-N. The full InChI is InChI=1S/C18H21ClN6O4/c1-17(2,3)16-24-23-14(27-16)10-9-11(29-18(4,5)28-9)15(26-10)25-7-22-8-12(19)20-6-21-13(8)25/h6-7,9-11,15H,1-5H3/t9-,10+,11-,15-/m1/s1.
What are the key properties of 2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole?
2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole has a molecular weight of 420.86 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-tert-butyl-1,3,4-oxadiazole is sourced from PubChem (CID 11316123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).