8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione

C16H20N6O4 — CID 135102006

IUPAC8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione
SMILESCc1cc(C[C@@H]2CN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C)C[C@H]2O)on1
InChIInChI=1S/C16H20N6O4/c1-8-4-10(26-19-8)5-9-6-22(7-11(9)23)15-17-13-12(20(15)2)14(24)18-16(25)21(13)3/h4,9,11,23H,5-7H2,1-3H3,(H,18,24,25)/t9-,11-/m1/s1
InChIKeyKHJCBRTWJKSPTF-MWLCHTKSSA-N
MW360.37 g/mol
LogP-0.70
Rot. Bonds3

About 8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione

8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione (PubChem CID 135102006) has the molecular formula C16H20N6O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione
PubChem CID135102006
Molecular FormulaC16H20N6O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione
SMILESCc1cc(C[C@@H]2CN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C)C[C@H]2O)on1
InChIInChI=1S/C16H20N6O4/c1-8-4-10(26-19-8)5-9-6-22(7-11(9)23)15-17-13-12(20(15)2)14(24)18-16(25)21(13)3/h4,9,11,23H,5-7H2,1-3H3,(H,18,24,25)/t9-,11-/m1/s1
InChIKeyKHJCBRTWJKSPTF-MWLCHTKSSA-N
XLogP-0.70
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

formic acid;5-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-1,7-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 155971663
3-[3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 135089647
2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135111947
(3R,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-ol
CID 165419673
(3R,4R)-1-[(5-methyl-1H-imidazol-2-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134698172
8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3157419
[2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 135091762
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 157017402
5-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 135093330
(7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 945300
2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 154915545
(3R,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 135087867

Frequently Asked Questions

What is the IUPAC name of 8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione (CID 135102006) is 8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione is Cc1cc(C[C@@H]2CN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C)C[C@H]2O)on1.
What is the InChIKey of 8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is KHJCBRTWJKSPTF-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H20N6O4/c1-8-4-10(26-19-8)5-9-6-22(7-11(9)23)15-17-13-12(20(15)2)14(24)18-16(25)21(13)3/h4,9,11,23H,5-7H2,1-3H3,(H,18,24,25)/t9-,11-/m1/s1.
What are the key properties of 8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione?
8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 360.37 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 135102006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).