2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one

C12H21N5O4 — CID 70457333

IUPAC2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one
SMILESCCN1CN(COC(CO)CO)c2nc(N)n(C)c(=O)c21
InChIInChI=1S/C12H21N5O4/c1-3-16-6-17(7-21-8(4-18)5-19)10-9(16)11(20)15(2)12(13)14-10/h8,18-19H,3-7H2,1-2H3,(H2,13,14)
InChIKeyRJNDYEMMACZNTD-UHFFFAOYSA-N
MW299.33 g/mol
LogP-1.71
Rot. Bonds6

About 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one (PubChem CID 70457333) has the molecular formula C12H21N5O4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one
PubChem CID70457333
Molecular FormulaC12H21N5O4
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one
SMILESCCN1CN(COC(CO)CO)c2nc(N)n(C)c(=O)c21
InChIInChI=1S/C12H21N5O4/c1-3-16-6-17(7-21-8(4-18)5-19)10-9(16)11(20)15(2)12(13)14-10/h8,18-19H,3-7H2,1-2H3,(H2,13,14)
InChIKeyRJNDYEMMACZNTD-UHFFFAOYSA-N
XLogP-1.71
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one?
The IUPAC name of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one (CID 70457333) is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one.
What is the SMILES notation for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one?
The canonical SMILES for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one is CCN1CN(COC(CO)CO)c2nc(N)n(C)c(=O)c21.
What is the InChIKey of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one?
The InChIKey is RJNDYEMMACZNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4/c1-3-16-6-17(7-21-8(4-18)5-19)10-9(16)11(20)15(2)12(13)14-10/h8,18-19H,3-7H2,1-2H3,(H2,13,14).
What are the key properties of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one?
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one has a molecular weight of 299.33 g/mol, XLogP of -1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-7-ethyl-1-methyl-8H-purin-6-one is sourced from PubChem (CID 70457333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).