6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one

C13H19N5O3 — CID 67314393

IUPAC6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one
SMILESCCCOc1nc(N)c2[nH]c(=O)n(CC3CCOC3)c2n1
InChIInChI=1S/C13H19N5O3/c1-2-4-21-12-16-10(14)9-11(17-12)18(13(19)15-9)6-8-3-5-20-7-8/h8H,2-7H2,1H3,(H,15,19)(H2,14,16,17)
InChIKeyXEICWQMVFKUUHS-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.53
Rot. Bonds5

About 6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one

6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one (PubChem CID 67314393) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one
PubChem CID67314393
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one
SMILESCCCOc1nc(N)c2[nH]c(=O)n(CC3CCOC3)c2n1
InChIInChI=1S/C13H19N5O3/c1-2-4-21-12-16-10(14)9-11(17-12)18(13(19)15-9)6-8-3-5-20-7-8/h8H,2-7H2,1H3,(H,15,19)(H2,14,16,17)
InChIKeyXEICWQMVFKUUHS-UHFFFAOYSA-N
XLogP0.53
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one (CID 67314393) is 6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one is CCCOc1nc(N)c2[nH]c(=O)n(CC3CCOC3)c2n1.
What is the InChIKey of 6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one?
The InChIKey is XEICWQMVFKUUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-2-4-21-12-16-10(14)9-11(17-12)18(13(19)15-9)6-8-3-5-20-7-8/h8H,2-7H2,1H3,(H,15,19)(H2,14,16,17).
What are the key properties of 6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one?
6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one has a molecular weight of 293.33 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one is sourced from PubChem (CID 67314393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).