5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one

C11H12ClN5O3 — CID 10827890

IUPAC5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one
SMILESNc1nc(Cl)c2ncn(CCC3COC(=O)OC3)c2n1
InChIInChI=1S/C11H12ClN5O3/c12-8-7-9(16-10(13)15-8)17(5-14-7)2-1-6-3-19-11(18)20-4-6/h5-6H,1-4H2,(H2,13,15,16)
InChIKeyRUSCBNHEAJFNBV-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.24
Rot. Bonds3

About 5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one

5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one (PubChem CID 10827890) has the molecular formula C11H12ClN5O3 and a molecular weight of 297.70 g/mol. Its IUPAC name is 5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one.

Molecular Properties

Compound Name5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one
PubChem CID10827890
Molecular FormulaC11H12ClN5O3
Molecular Weight297.70 g/mol
Exact Mass297.06
IUPAC Name5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one
SMILESNc1nc(Cl)c2ncn(CCC3COC(=O)OC3)c2n1
InChIInChI=1S/C11H12ClN5O3/c12-8-7-9(16-10(13)15-8)17(5-14-7)2-1-6-3-19-11(18)20-4-6/h5-6H,1-4H2,(H2,13,15,16)
InChIKeyRUSCBNHEAJFNBV-UHFFFAOYSA-N
XLogP1.24
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-9-[2-(2-methyl-1,3-dioxan-5-yl)ethyl]purin-2-amine
CID 11781483
6-chloro-9-pentylpurin-2-amine
CID 139201177
6-chloro-9-pent-4-ynylpurin-2-amine
CID 125495382
6-chloro-9-[(2-hydroxy-1,3,2-dioxaphosphinan-5-yl)oxymethyl]purin-2-amine
CID 19868867
6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine
CID 14408836
2-[2-(2-amino-6-chloropurin-9-yl)ethyl](114C)propane-1,3-diol
CID 10516417
4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid
CID 22987935
6-chloro-9-[(4,5,6-trimethyl-3-pyridinyl)methyl]purin-2-amine
CID 89371902
6-chloro-9-[(3-ethyl-2,2-difluorocyclopropyl)methyl]purin-2-amine
CID 174675846
6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
6-chloro-9-ethenylpurin-2-amine
CID 15374495

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one?
The IUPAC name of 5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one (CID 10827890) is 5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one.
What is the SMILES notation for 5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one?
The canonical SMILES for 5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one is Nc1nc(Cl)c2ncn(CCC3COC(=O)OC3)c2n1.
What is the InChIKey of 5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one?
The InChIKey is RUSCBNHEAJFNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O3/c12-8-7-9(16-10(13)15-8)17(5-14-7)2-1-6-3-19-11(18)20-4-6/h5-6H,1-4H2,(H2,13,15,16).
What are the key properties of 5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one?
5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one has a molecular weight of 297.70 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one is sourced from PubChem (CID 10827890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).