9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione

C34H50N8O7 — CID 70100102

IUPAC9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione
SMILESCCCn1c2c(c(=O)n(CCC)c1=O)N(C1CCCCO1)CN2N1c2c(c(=O)n(CCC)c(=O)n2CCC)NC1C12CCC(CC1)C(=O)O2
InChIInChI=1S/C34H50N8O7/c1-5-16-36-26-24(28(43)38(18-7-3)32(36)46)35-31(34-14-12-22(13-15-34)30(45)49-34)42(26)41-21-40(23-11-9-10-20-48-23)25-27(41)37(17-6-2)33(47)39(19-8-4)29(25)44/h22-23,31,35H,5-21H2,1-4H3
InChIKeyQHBJNLJKADKKBW-UHFFFAOYSA-N
MW682.82 g/mol
LogP2.74
Rot. Bonds11

About 9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione

9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione (PubChem CID 70100102) has the molecular formula C34H50N8O7 and a molecular weight of 682.82 g/mol. Its IUPAC name is 9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione.

Molecular Properties

Compound Name9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione
PubChem CID70100102
Molecular FormulaC34H50N8O7
Molecular Weight682.82 g/mol
Exact Mass682.38
IUPAC Name9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione
SMILESCCCn1c2c(c(=O)n(CCC)c1=O)N(C1CCCCO1)CN2N1c2c(c(=O)n(CCC)c(=O)n2CCC)NC1C12CCC(CC1)C(=O)O2
InChIInChI=1S/C34H50N8O7/c1-5-16-36-26-24(28(43)38(18-7-3)32(36)46)35-31(34-14-12-22(13-15-34)30(45)49-34)42(26)41-21-40(23-11-9-10-20-48-23)25-27(41)37(17-6-2)33(47)39(19-8-4)29(25)44/h22-23,31,35H,5-21H2,1-4H3
InChIKeyQHBJNLJKADKKBW-UHFFFAOYSA-N
XLogP2.74
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione?
The IUPAC name of 9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione (CID 70100102) is 9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione.
What is the SMILES notation for 9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione?
The canonical SMILES for 9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione is CCCn1c2c(c(=O)n(CCC)c1=O)N(C1CCCCO1)CN2N1c2c(c(=O)n(CCC)c(=O)n2CCC)NC1C12CCC(CC1)C(=O)O2.
What is the InChIKey of 9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione?
The InChIKey is QHBJNLJKADKKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N8O7/c1-5-16-36-26-24(28(43)38(18-7-3)32(36)46)35-31(34-14-12-22(13-15-34)30(45)49-34)42(26)41-21-40(23-11-9-10-20-48-23)25-27(41)37(17-6-2)33(47)39(19-8-4)29(25)44/h22-23,31,35H,5-21H2,1-4H3.
What are the key properties of 9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione?
9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione has a molecular weight of 682.82 g/mol, XLogP of 2.74, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione is sourced from PubChem (CID 70100102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).