8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione

C21H30N4O2 — CID 14788226

IUPAC8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2n(CCC)c1=O
InChIInChI=1S/C21H30N4O2/c1-3-5-24-17-16(18(26)25(6-4-2)20(24)27)22-19(23-17)21-10-13-7-14(11-21)9-15(8-13)12-21/h13-15H,3-12H2,1-2H3,(H,22,23)
InChIKeyWCTROWWKIKVJMP-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.17
Rot. Bonds5

About 8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione

8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 14788226) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID14788226
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2n(CCC)c1=O
InChIInChI=1S/C21H30N4O2/c1-3-5-24-17-16(18(26)25(6-4-2)20(24)27)22-19(23-17)21-10-13-7-14(11-21)9-15(8-13)12-21/h13-15H,3-12H2,1-2H3,(H,22,23)
InChIKeyWCTROWWKIKVJMP-UHFFFAOYSA-N
XLogP3.17
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione (CID 14788226) is 8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2n(CCC)c1=O.
What is the InChIKey of 8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is WCTROWWKIKVJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-3-5-24-17-16(18(26)25(6-4-2)20(24)27)22-19(23-17)21-10-13-7-14(11-21)9-15(8-13)12-21/h13-15H,3-12H2,1-2H3,(H,22,23).
What are the key properties of 8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione?
8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 370.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-adamantyl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 14788226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).