8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione

C12H19N5O4 — CID 82464244

IUPAC8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
SMILESCOCCn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2C
InChIInChI=1S/C12H19N5O4/c1-16-8-9(14-11(16)13-4-3-6-18)17(5-7-21-2)12(20)15-10(8)19/h18H,3-7H2,1-2H3,(H,13,14)(H,15,19,20)
InChIKeyJEESCUCDQAGOJN-UHFFFAOYSA-N
MW297.32 g/mol
LogP-1.14
Rot. Bonds7

About 8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione

8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione (PubChem CID 82464244) has the molecular formula C12H19N5O4 and a molecular weight of 297.32 g/mol. Its IUPAC name is 8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
PubChem CID82464244
Molecular FormulaC12H19N5O4
Molecular Weight297.32 g/mol
Exact Mass297.14
IUPAC Name8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
SMILESCOCCn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2C
InChIInChI=1S/C12H19N5O4/c1-16-8-9(14-11(16)13-4-3-6-18)17(5-7-21-2)12(20)15-10(8)19/h18H,3-7H2,1-2H3,(H,13,14)(H,15,19,20)
InChIKeyJEESCUCDQAGOJN-UHFFFAOYSA-N
XLogP-1.14
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-ethyl-8-(2-hydroxyethylamino)-3-(2-methoxyethyl)purine-2,6-dione
CID 82465462
8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464328
8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464323
3-(3-methoxypropyl)-7-methyl-8-(methylamino)purine-2,6-dione
CID 82464322
8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678
7-ethyl-8-(ethylamino)-3-(2-methoxyethyl)purine-2,6-dione
CID 82465455
8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465444
8-(2-aminoethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 82464133
7-(2-methoxyethyl)-3-methyl-8-(methylamino)purine-2,6-dione
CID 652075
8-hydrazinyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123512
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373
3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464324

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione?
The IUPAC name of 8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione (CID 82464244) is 8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione is COCCn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2C.
What is the InChIKey of 8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione?
The InChIKey is JEESCUCDQAGOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-16-8-9(14-11(16)13-4-3-6-18)17(5-7-21-2)12(20)15-10(8)19/h18H,3-7H2,1-2H3,(H,13,14)(H,15,19,20).
What are the key properties of 8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione?
8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione has a molecular weight of 297.32 g/mol, XLogP of -1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 82464244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).