[(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]-(3,4-difluorophenyl)methanone

C19H15ClF2N4O4 — CID 122482707

IUPAC[(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]-(3,4-difluorophenyl)methanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(F)c(F)c1)O[C@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C19H15ClF2N4O4/c1-19(2)29-14-13(12(27)8-3-4-9(21)10(22)5-8)28-18(15(14)30-19)26-7-25-11-16(20)23-6-24-17(11)26/h3-7,13-15,18H,1-2H3/t13-,14-,15-,18-/m1/s1
InChIKeyYJGAPMNYPABYMK-ATNYBXOESA-N
MW436.80 g/mol
LogP3.06
Rot. Bonds3

About [(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]-(3,4-difluorophenyl)methanone

[(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]-(3,4-difluorophenyl)methanone (PubChem CID 122482707) has the molecular formula C19H15ClF2N4O4 and a molecular weight of 436.80 g/mol. Its IUPAC name is [(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]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[(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]-(3,4-difluorophenyl)methanone
PubChem CID122482707
Molecular FormulaC19H15ClF2N4O4
Molecular Weight436.80 g/mol
Exact Mass436.07
IUPAC Name[(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]-(3,4-difluorophenyl)methanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(F)c(F)c1)O[C@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C19H15ClF2N4O4/c1-19(2)29-14-13(12(27)8-3-4-9(21)10(22)5-8)28-18(15(14)30-19)26-7-25-11-16(20)23-6-24-17(11)26/h3-7,13-15,18H,1-2H3/t13-,14-,15-,18-/m1/s1
InChIKeyYJGAPMNYPABYMK-ATNYBXOESA-N
XLogP3.06
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.80
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(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]-(3,4-difluorophenyl)methanone with MolForge

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Related Compounds

3-[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]-1-phenyl-propan-1-one
CID 44578099
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-benzoyl-2-(difluoromethyl)-4-hydroxyoxolan-3-yl] acetate
CID 18644328
1-[(2S,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone
CID 57312661
[(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone
CID 67751122
2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 87151082
2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 87151407
[(2R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2R)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate
CID 87159512
[(2R,3R,4R,5S)-2-(6-chloropurin-9-yl)-4-methyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxolan-3-yl] benzoate
CID 87159520
2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 87813159
2-[(2S,4R,5R)-5-(6-chloropurin-9-yl)-4-fluorooxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 88333714
1-[(2S,3S,4R,5R)-3-benzoyl-5-(2,6-dichloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-2-phenylethanone
CID 91507115
((3aS,4S,6R,6aR)-6-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)(3,4-difluorophenyl)methanone
CID 122482662

Frequently Asked Questions

What is the IUPAC name of [(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]-(3,4-difluorophenyl)methanone?
The IUPAC name of [(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]-(3,4-difluorophenyl)methanone (CID 122482707) is [(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]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [(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]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [(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]-(3,4-difluorophenyl)methanone is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(F)c(F)c1)O[C@H]2n1cnc2c(Cl)ncnc21.
What is the InChIKey of [(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]-(3,4-difluorophenyl)methanone?
The InChIKey is YJGAPMNYPABYMK-ATNYBXOESA-N. The full InChI is InChI=1S/C19H15ClF2N4O4/c1-19(2)29-14-13(12(27)8-3-4-9(21)10(22)5-8)28-18(15(14)30-19)26-7-25-11-16(20)23-6-24-17(11)26/h3-7,13-15,18H,1-2H3/t13-,14-,15-,18-/m1/s1.
What are the key properties of [(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]-(3,4-difluorophenyl)methanone?
[(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]-(3,4-difluorophenyl)methanone has a molecular weight of 436.80 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 122482707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).