8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione

C12H19N5O3 — CID 82465364

IUPAC8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2[nH]c(NCCCO)nc21
InChIInChI=1S/C12H19N5O3/c1-7(2)6-17-9-8(10(19)16-12(17)20)14-11(15-9)13-4-3-5-18/h7,18H,3-6H2,1-2H3,(H2,13,14,15)(H,16,19,20)
InChIKeyPYDGMHVJAQTANE-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.14
Rot. Bonds6

About 8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione

8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 82465364) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID82465364
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2[nH]c(NCCCO)nc21
InChIInChI=1S/C12H19N5O3/c1-7(2)6-17-9-8(10(19)16-12(17)20)14-11(15-9)13-4-3-5-18/h7,18H,3-6H2,1-2H3,(H2,13,14,15)(H,16,19,20)
InChIKeyPYDGMHVJAQTANE-UHFFFAOYSA-N
XLogP-0.14
TPSA115.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(3-hydroxypropylamino)-3-propyl-7H-purine-2,6-dione
CID 82465308
8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465444
8-(2-hydroxyethylamino)-3-propyl-7H-purine-2,6-dione
CID 82465307
8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 82465354
3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione
CID 82465183
3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid
CID 82465310
3-ethyl-8-hydrazinyl-7H-purine-2,6-dione
CID 82465284
6-amino-5-[(5-hydroxy-4-methylpentyl)amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 106158491
1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 63772750
8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82464244
1-ethyl-8-(2-hydroxyethylamino)-3-methyl-7H-purine-2,6-dione
CID 82465250
8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 102549471

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione (CID 82465364) is 8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione is CC(C)Cn1c(=O)[nH]c(=O)c2[nH]c(NCCCO)nc21.
What is the InChIKey of 8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is PYDGMHVJAQTANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-7(2)6-17-9-8(10(19)16-12(17)20)14-11(15-9)13-4-3-5-18/h7,18H,3-6H2,1-2H3,(H2,13,14,15)(H,16,19,20).
What are the key properties of 8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione?
8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 281.32 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxypropylamino)-3-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 82465364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).