8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione

C24H22N4O5 — CID 143705755

IUPAC8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(C#CC3=CC(OC)C(OC)C=C3)n2C)n(Cc2ccoc2)c1=O
InChIInChI=1S/C24H22N4O5/c1-5-11-27-23(29)21-22(28(24(27)30)14-17-10-12-33-15-17)25-20(26(21)2)9-7-16-6-8-18(31-3)19(13-16)32-4/h1,6,8,10,12-13,15,18-19H,11,14H2,2-4H3
InChIKeyYTUWRMXYXFHFMO-UHFFFAOYSA-N
MW446.46 g/mol
LogP1.05
Rot. Bonds5

About 8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione

8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 143705755) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is 8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID143705755
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(C#CC3=CC(OC)C(OC)C=C3)n2C)n(Cc2ccoc2)c1=O
InChIInChI=1S/C24H22N4O5/c1-5-11-27-23(29)21-22(28(24(27)30)14-17-10-12-33-15-17)25-20(26(21)2)9-7-16-6-8-18(31-3)19(13-16)32-4/h1,6,8,10,12-13,15,18-19H,11,14H2,2-4H3
InChIKeyYTUWRMXYXFHFMO-UHFFFAOYSA-N
XLogP1.05
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione (CID 143705755) is 8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(C#CC3=CC(OC)C(OC)C=C3)n2C)n(Cc2ccoc2)c1=O.
What is the InChIKey of 8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is YTUWRMXYXFHFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-5-11-27-23(29)21-22(28(24(27)30)14-17-10-12-33-15-17)25-20(26(21)2)9-7-16-6-8-18(31-3)19(13-16)32-4/h1,6,8,10,12-13,15,18-19H,11,14H2,2-4H3.
What are the key properties of 8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione?
8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 446.46 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dimethoxycyclohexa-1,5-dien-1-yl)ethynyl]-3-(furan-3-ylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 143705755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).