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

C22H32N4O2 — CID 15667103

IUPAC8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(CC34CC5CC(CC(C5)C3)C4)nc2n(CCC)c1=O
InChIInChI=1S/C22H32N4O2/c1-3-5-25-19-18(20(27)26(6-4-2)21(25)28)23-17(24-19)13-22-10-14-7-15(11-22)9-16(8-14)12-22/h14-16H,3-13H2,1-2H3,(H,23,24)
InChIKeyWMOOCJKZZKAZRT-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.47
Rot. Bonds6

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

8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 15667103) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID15667103
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(CC34CC5CC(CC(C5)C3)C4)nc2n(CCC)c1=O
InChIInChI=1S/C22H32N4O2/c1-3-5-25-19-18(20(27)26(6-4-2)21(25)28)23-17(24-19)13-22-10-14-7-15(11-22)9-16(8-14)12-22/h14-16H,3-13H2,1-2H3,(H,23,24)
InChIKeyWMOOCJKZZKAZRT-UHFFFAOYSA-N
XLogP3.47
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione (CID 15667103) is 8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(CC34CC5CC(CC(C5)C3)C4)nc2n(CCC)c1=O.
What is the InChIKey of 8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is WMOOCJKZZKAZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-3-5-25-19-18(20(27)26(6-4-2)21(25)28)23-17(24-19)13-22-10-14-7-15(11-22)9-16(8-14)12-22/h14-16H,3-13H2,1-2H3,(H,23,24).
What are the key properties of 8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione?
8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 384.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-adamantylmethyl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 15667103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).