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

C17H18ClN5O4 — CID 18336843

IUPAC2-[(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
SMILESCCc1cnc([C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)C3OC(C)(C)O[C@@H]32)o1
InChIInChI=1S/C17H18ClN5O4/c1-4-8-5-19-15(24-8)11-10-12(27-17(2,3)26-10)16(25-11)23-7-22-9-13(18)20-6-21-14(9)23/h5-7,10-12,16H,4H2,1-3H3/t10-,11+,12?,16-/m1/s1
InChIKeyPIKDIUVQGKHAMH-VILUFWDLSA-N
MW391.82 g/mol
LogP2.82
Rot. Bonds3

About 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

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 (PubChem CID 18336843) has the molecular formula C17H18ClN5O4 and a molecular weight of 391.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID18336843
Molecular FormulaC17H18ClN5O4
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name2-[(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
SMILESCCc1cnc([C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)C3OC(C)(C)O[C@@H]32)o1
InChIInChI=1S/C17H18ClN5O4/c1-4-8-5-19-15(24-8)11-10-12(27-17(2,3)26-10)16(25-11)23-7-22-9-13(18)20-6-21-14(9)23/h5-7,10-12,16H,4H2,1-3H3/t10-,11+,12?,16-/m1/s1
InChIKeyPIKDIUVQGKHAMH-VILUFWDLSA-N
XLogP2.82
TPSA97.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
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
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
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
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
9-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 163281984
9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-methylpurin-6-amine
CID 20669899
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cnc([C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)C3OC(C)(C)O[C@@H]32)o1.
What is the InChIKey of 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?
The InChIKey is PIKDIUVQGKHAMH-VILUFWDLSA-N. The full InChI is InChI=1S/C17H18ClN5O4/c1-4-8-5-19-15(24-8)11-10-12(27-17(2,3)26-10)16(25-11)23-7-22-9-13(18)20-6-21-14(9)23/h5-7,10-12,16H,4H2,1-3H3/t10-,11+,12?,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 391.82 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18336843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).