1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione

C21H30N4O3 — CID 11689583

IUPAC1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
SMILESCCCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCCO)c1=O
InChIInChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)
InChIKeyCIBIXJYFYPFMTN-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.15
Rot. Bonds7

About 1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione

1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione (PubChem CID 11689583) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
PubChem CID11689583
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
SMILESCCCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCCO)c1=O
InChIInChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)
InChIKeyCIBIXJYFYPFMTN-UHFFFAOYSA-N
XLogP2.15
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
The IUPAC name of 1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione (CID 11689583) is 1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione is CCCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCCO)c1=O.
What is the InChIKey of 1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
The InChIKey is CIBIXJYFYPFMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23).
What are the key properties of 1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione has a molecular weight of 386.50 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione is sourced from PubChem (CID 11689583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).