1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione

C20H19ClN6O4 — CID 139486488

IUPAC1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione
SMILESCc1nc2[nH]c(=O)n(C)c2c(=O)n1Cc1nc([C@@H]2CO[C@@H](c3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C20H19ClN6O4/c1-10-22-18-16(26(2)20(29)24-18)19(28)27(10)8-15-23-17(25-31-15)12-7-14(30-9-12)11-3-5-13(21)6-4-11/h3-6,12,14H,7-9H2,1-2H3,(H,24,29)/t12-,14+/m0/s1
InChIKeyWSKZYWSLEMVSGM-GXTWGEPZSA-N
MW442.86 g/mol
LogP2.06
Rot. Bonds4

About 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione

1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione (PubChem CID 139486488) has the molecular formula C20H19ClN6O4 and a molecular weight of 442.86 g/mol. Its IUPAC name is 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione.

Molecular Properties

Compound Name1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione
PubChem CID139486488
Molecular FormulaC20H19ClN6O4
Molecular Weight442.86 g/mol
Exact Mass442.12
IUPAC Name1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione
SMILESCc1nc2[nH]c(=O)n(C)c2c(=O)n1Cc1nc([C@@H]2CO[C@@H](c3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C20H19ClN6O4/c1-10-22-18-16(26(2)20(29)24-18)19(28)27(10)8-15-23-17(25-31-15)12-7-14(30-9-12)11-3-5-13(21)6-4-11/h3-6,12,14H,7-9H2,1-2H3,(H,24,29)/t12-,14+/m0/s1
InChIKeyWSKZYWSLEMVSGM-GXTWGEPZSA-N
XLogP2.06
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione with MolForge

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Related Compounds

US10710994, Example 83
CID 139494963
US10710994, Example 4
CID 155883529
US10710994, Example 48
CID 155883531
US11136336, WO2017/060488 Example 86
CID 126752119
US10710994, Example 46
CID 139486445
US10710994, Example 47
CID 139486457
US10710994, Example 9
CID 139486476
US10710994, Example 73
CID 139486483
US10710994, Example 49
CID 139486485
US10710994, Example 153
CID 139486492
US10710994, Example 98
CID 139486522
US10710994, Example 128
CID 139486552

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione?
The IUPAC name of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione (CID 139486488) is 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione.
What is the SMILES notation for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione?
The canonical SMILES for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione is Cc1nc2[nH]c(=O)n(C)c2c(=O)n1Cc1nc([C@@H]2CO[C@@H](c3ccc(Cl)cc3)C2)no1.
What is the InChIKey of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione?
The InChIKey is WSKZYWSLEMVSGM-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H19ClN6O4/c1-10-22-18-16(26(2)20(29)24-18)19(28)27(10)8-15-23-17(25-31-15)12-7-14(30-9-12)11-3-5-13(21)6-4-11/h3-6,12,14H,7-9H2,1-2H3,(H,24,29)/t12-,14+/m0/s1.
What are the key properties of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione?
1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione has a molecular weight of 442.86 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethyl-9H-purine-6,8-dione is sourced from PubChem (CID 139486488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).