9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine

C13H19N5O4 — CID 19813631

IUPAC9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine
SMILESCOc1nc(N)nc2c1ncn2OCC1COC(C)(C)OC1
InChIInChI=1S/C13H19N5O4/c1-13(2)20-4-8(5-21-13)6-22-18-7-15-9-10(18)16-12(14)17-11(9)19-3/h7-8H,4-6H2,1-3H3,(H2,14,16,17)
InChIKeyCRAUTPNNLJQZCC-UHFFFAOYSA-N
MW309.33 g/mol
LogP0.24
Rot. Bonds4

About 9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine

9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine (PubChem CID 19813631) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is 9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine.

Molecular Properties

Compound Name9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine
PubChem CID19813631
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine
SMILESCOc1nc(N)nc2c1ncn2OCC1COC(C)(C)OC1
InChIInChI=1S/C13H19N5O4/c1-13(2)20-4-8(5-21-13)6-22-18-7-15-9-10(18)16-12(14)17-11(9)19-3/h7-8H,4-6H2,1-3H3,(H2,14,16,17)
InChIKeyCRAUTPNNLJQZCC-UHFFFAOYSA-N
XLogP0.24
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine?
The IUPAC name of 9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine (CID 19813631) is 9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine.
What is the SMILES notation for 9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine?
The canonical SMILES for 9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine is COc1nc(N)nc2c1ncn2OCC1COC(C)(C)OC1.
What is the InChIKey of 9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine?
The InChIKey is CRAUTPNNLJQZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-13(2)20-4-8(5-21-13)6-22-18-7-15-9-10(18)16-12(14)17-11(9)19-3/h7-8H,4-6H2,1-3H3,(H2,14,16,17).
What are the key properties of 9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine?
9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine has a molecular weight of 309.33 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine is sourced from PubChem (CID 19813631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).