1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C18H16ClN7O3 — CID 139486567

IUPAC1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cn5)C4)no3)c(=O)c21
InChIInChI=1S/C18H16ClN7O3/c1-25-8-21-17-15(25)18(27)26(9-22-17)6-14-23-16(24-29-14)10-4-13(28-7-10)12-3-2-11(19)5-20-12/h2-3,5,8-10,13H,4,6-7H2,1H3/t10-,13+/m0/s1
InChIKeyQAYYDMWAJXHPGT-GXFFZTMASA-N
MW413.83 g/mol
LogP1.85
Rot. Bonds4

About 1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 139486567) has the molecular formula C18H16ClN7O3 and a molecular weight of 413.83 g/mol. Its IUPAC name is 1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID139486567
Molecular FormulaC18H16ClN7O3
Molecular Weight413.83 g/mol
Exact Mass413.10
IUPAC Name1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cn5)C4)no3)c(=O)c21
InChIInChI=1S/C18H16ClN7O3/c1-25-8-21-17-15(25)18(27)26(9-22-17)6-14-23-16(24-29-14)10-4-13(28-7-10)12-3-2-11(19)5-20-12/h2-3,5,8-10,13H,4,6-7H2,1H3/t10-,13+/m0/s1
InChIKeyQAYYDMWAJXHPGT-GXFFZTMASA-N
XLogP1.85
TPSA113.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 139486567) is 1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cn5)C4)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is QAYYDMWAJXHPGT-GXFFZTMASA-N. The full InChI is InChI=1S/C18H16ClN7O3/c1-25-8-21-17-15(25)18(27)26(9-22-17)6-14-23-16(24-29-14)10-4-13(28-7-10)12-3-2-11(19)5-20-12/h2-3,5,8-10,13H,4,6-7H2,1H3/t10-,13+/m0/s1.
What are the key properties of 1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 413.83 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3R,5R)-5-(5-chloro-2-pyridinyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 139486567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).