8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine

C18H29N7O — CID 121417393

IUPAC8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine
SMILESCC(C)=CCNc1ncnc2c1nc(NCCCN)n2C1CCCCO1
InChIInChI=1S/C18H29N7O/c1-13(2)7-10-20-16-15-17(23-12-22-16)25(14-6-3-4-11-26-14)18(24-15)21-9-5-8-19/h7,12,14H,3-6,8-11,19H2,1-2H3,(H,21,24)(H,20,22,23)
InChIKeyMRPPFUDEFUSRIN-UHFFFAOYSA-N
MW359.48 g/mol
LogP2.66
Rot. Bonds8

About 8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine

8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine (PubChem CID 121417393) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine.

Molecular Properties

Compound Name8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine
PubChem CID121417393
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine
SMILESCC(C)=CCNc1ncnc2c1nc(NCCCN)n2C1CCCCO1
InChIInChI=1S/C18H29N7O/c1-13(2)7-10-20-16-15-17(23-12-22-16)25(14-6-3-4-11-26-14)18(24-15)21-9-5-8-19/h7,12,14H,3-6,8-11,19H2,1-2H3,(H,21,24)(H,20,22,23)
InChIKeyMRPPFUDEFUSRIN-UHFFFAOYSA-N
XLogP2.66
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine?
The IUPAC name of 8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine (CID 121417393) is 8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine.
What is the SMILES notation for 8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine?
The canonical SMILES for 8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine is CC(C)=CCNc1ncnc2c1nc(NCCCN)n2C1CCCCO1.
What is the InChIKey of 8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine?
The InChIKey is MRPPFUDEFUSRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-13(2)7-10-20-16-15-17(23-12-22-16)25(14-6-3-4-11-26-14)18(24-15)21-9-5-8-19/h7,12,14H,3-6,8-11,19H2,1-2H3,(H,21,24)(H,20,22,23).
What are the key properties of 8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine?
8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine has a molecular weight of 359.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine is sourced from PubChem (CID 121417393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).