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

C14H21N5O3 — CID 82465183

IUPAC3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CCCCC2)c2nc(NCCCO)[nH]c12
InChIInChI=1S/C14H21N5O3/c20-8-4-7-15-13-16-10-11(17-13)19(14(22)18-12(10)21)9-5-2-1-3-6-9/h9,20H,1-8H2,(H2,15,16,17)(H,18,21,22)
InChIKeyYWJOKFJWYPMPLN-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.71
Rot. Bonds5

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

3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione (PubChem CID 82465183) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione
PubChem CID82465183
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CCCCC2)c2nc(NCCCO)[nH]c12
InChIInChI=1S/C14H21N5O3/c20-8-4-7-15-13-16-10-11(17-13)19(14(22)18-12(10)21)9-5-2-1-3-6-9/h9,20H,1-8H2,(H2,15,16,17)(H,18,21,22)
InChIKeyYWJOKFJWYPMPLN-UHFFFAOYSA-N
XLogP0.71
TPSA115.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.71
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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione?
The IUPAC name of 3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione (CID 82465183) is 3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione.
What is the SMILES notation for 3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione?
The canonical SMILES for 3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione is O=c1[nH]c(=O)n(C2CCCCC2)c2nc(NCCCO)[nH]c12.
What is the InChIKey of 3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione?
The InChIKey is YWJOKFJWYPMPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c20-8-4-7-15-13-16-10-11(17-13)19(14(22)18-12(10)21)9-5-2-1-3-6-9/h9,20H,1-8H2,(H2,15,16,17)(H,18,21,22).
What are the key properties of 3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione?
3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione has a molecular weight of 307.35 g/mol, XLogP of 0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-8-(3-hydroxypropylamino)-7H-purine-2,6-dione is sourced from PubChem (CID 82465183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).