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

C12H19N5O4 — CID 82465444

IUPAC8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2[nH]c(NCCCO)nc21
InChIInChI=1S/C12H19N5O4/c1-21-7-3-5-17-9-8(10(19)16-12(17)20)14-11(15-9)13-4-2-6-18/h18H,2-7H2,1H3,(H2,13,14,15)(H,16,19,20)
InChIKeyFNJZCHGLJSFTJY-UHFFFAOYSA-N
MW297.32 g/mol
LogP-0.76
Rot. Bonds8

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

8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione (PubChem CID 82465444) has the molecular formula C12H19N5O4 and a molecular weight of 297.32 g/mol. Its IUPAC name is 8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione
PubChem CID82465444
Molecular FormulaC12H19N5O4
Molecular Weight297.32 g/mol
Exact Mass297.14
IUPAC Name8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2[nH]c(NCCCO)nc21
InChIInChI=1S/C12H19N5O4/c1-21-7-3-5-17-9-8(10(19)16-12(17)20)14-11(15-9)13-4-2-6-18/h18H,2-7H2,1H3,(H2,13,14,15)(H,16,19,20)
InChIKeyFNJZCHGLJSFTJY-UHFFFAOYSA-N
XLogP-0.76
TPSA125.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione (CID 82465444) is 8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione is COCCCn1c(=O)[nH]c(=O)c2[nH]c(NCCCO)nc21.
What is the InChIKey of 8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione?
The InChIKey is FNJZCHGLJSFTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-21-7-3-5-17-9-8(10(19)16-12(17)20)14-11(15-9)13-4-2-6-18/h18H,2-7H2,1H3,(H2,13,14,15)(H,16,19,20).
What are the key properties of 8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione?
8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione has a molecular weight of 297.32 g/mol, XLogP of -0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 82465444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).