[2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate

C13H16ClN5O4 — CID 87719219

IUPAC[2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate
SMILESCOC(=O)OC1CCCCC1n1c(=O)[nH]c2c(Cl)nc(N)nc21
InChIInChI=1S/C13H16ClN5O4/c1-22-13(21)23-7-5-3-2-4-6(7)19-10-8(16-12(19)20)9(14)17-11(15)18-10/h6-7H,2-5H2,1H3,(H,16,20)(H2,15,17,18)
InChIKeyKDVRKIHFBXAOBE-UHFFFAOYSA-N
MW341.76 g/mol
LogP1.62
Rot. Bonds2

About [2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate

[2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate (PubChem CID 87719219) has the molecular formula C13H16ClN5O4 and a molecular weight of 341.76 g/mol. Its IUPAC name is [2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate
PubChem CID87719219
Molecular FormulaC13H16ClN5O4
Molecular Weight341.76 g/mol
Exact Mass341.09
IUPAC Name[2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate
SMILESCOC(=O)OC1CCCCC1n1c(=O)[nH]c2c(Cl)nc(N)nc21
InChIInChI=1S/C13H16ClN5O4/c1-22-13(21)23-7-5-3-2-4-6(7)19-10-8(16-12(19)20)9(14)17-11(15)18-10/h6-7H,2-5H2,1H3,(H,16,20)(H2,15,17,18)
InChIKeyKDVRKIHFBXAOBE-UHFFFAOYSA-N
XLogP1.62
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate?
The IUPAC name of [2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate (CID 87719219) is [2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate.
What is the SMILES notation for [2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate?
The canonical SMILES for [2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate is COC(=O)OC1CCCCC1n1c(=O)[nH]c2c(Cl)nc(N)nc21.
What is the InChIKey of [2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate?
The InChIKey is KDVRKIHFBXAOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O4/c1-22-13(21)23-7-5-3-2-4-6(7)19-10-8(16-12(19)20)9(14)17-11(15)18-10/h6-7H,2-5H2,1H3,(H,16,20)(H2,15,17,18).
What are the key properties of [2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate?
[2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate has a molecular weight of 341.76 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-chloro-8-oxo-7H-purin-9-yl)cyclohexyl] methyl carbonate is sourced from PubChem (CID 87719219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).