8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione

C16H23N5O4 — CID 97193016

IUPAC8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N2CCC3(CC2)OCCC[C@@H]3O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H23N5O4/c1-19-11-12(20(2)15(24)18-13(11)23)17-14(19)21-7-5-16(6-8-21)10(22)4-3-9-25-16/h10,22H,3-9H2,1-2H3,(H,18,23,24)/t10-/m0/s1
InChIKeyRKFHCLAOSMUEFI-JTQLQIEISA-N
MW349.39 g/mol
LogP-0.53
Rot. Bonds1

About 8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione

8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione (PubChem CID 97193016) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione
PubChem CID97193016
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Name8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N2CCC3(CC2)OCCC[C@@H]3O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H23N5O4/c1-19-11-12(20(2)15(24)18-13(11)23)17-14(19)21-7-5-16(6-8-21)10(22)4-3-9-25-16/h10,22H,3-9H2,1-2H3,(H,18,23,24)/t10-/m0/s1
InChIKeyRKFHCLAOSMUEFI-JTQLQIEISA-N
XLogP-0.53
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione (CID 97193016) is 8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione is Cn1c(N2CCC3(CC2)OCCC[C@@H]3O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is RKFHCLAOSMUEFI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23N5O4/c1-19-11-12(20(2)15(24)18-13(11)23)17-14(19)21-7-5-16(6-8-21)10(22)4-3-9-25-16/h10,22H,3-9H2,1-2H3,(H,18,23,24)/t10-/m0/s1.
What are the key properties of 8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione?
8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 349.39 g/mol, XLogP of -0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 97193016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).