1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one

C8H7IN6O2 — CID 163961021

IUPAC1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one
SMILESCn1cnc2ncn(CC3=NI=NO3)c(=O)c21
InChIInChI=1S/C8H7IN6O2/c1-14-3-10-7-6(14)8(16)15(4-11-7)2-5-12-9-13-17-5/h3-4H,2H2,1H3
InChIKeySHLFEBXRHSBPSL-UHFFFAOYSA-N
MW346.09 g/mol
LogP0.54
Rot. Bonds2

About 1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one

1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one (PubChem CID 163961021) has the molecular formula C8H7IN6O2 and a molecular weight of 346.09 g/mol. Its IUPAC name is 1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one.

Molecular Properties

Compound Name1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one
PubChem CID163961021
Molecular FormulaC8H7IN6O2
Molecular Weight346.09 g/mol
Exact Mass345.97
IUPAC Name1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one
SMILESCn1cnc2ncn(CC3=NI=NO3)c(=O)c21
InChIInChI=1S/C8H7IN6O2/c1-14-3-10-7-6(14)8(16)15(4-11-7)2-5-12-9-13-17-5/h3-4H,2H2,1H3
InChIKeySHLFEBXRHSBPSL-UHFFFAOYSA-N
XLogP0.54
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.09
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,7-dimethylpurin-6-one;propane
CID 142357897
3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134554963
5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one
CID 158296029
5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one
CID 142357972
3-[2-(4-bromo-3-chlorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540880
3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 139486699
3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 158010615
[3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate
CID 135325090
3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540887
3-[2-(4-chloro-3-methylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540747
3-[3-(4-chlorophenyl)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540749
1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 126752194

Frequently Asked Questions

What is the IUPAC name of 1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one?
The IUPAC name of 1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one (CID 163961021) is 1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one.
What is the SMILES notation for 1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one?
The canonical SMILES for 1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one is Cn1cnc2ncn(CC3=NI=NO3)c(=O)c21.
What is the InChIKey of 1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one?
The InChIKey is SHLFEBXRHSBPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN6O2/c1-14-3-10-7-6(14)8(16)15(4-11-7)2-5-12-9-13-17-5/h3-4H,2H2,1H3.
What are the key properties of 1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one?
1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one has a molecular weight of 346.09 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one is sourced from PubChem (CID 163961021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).